3D structure for ISO-1 F-18 (DB14900)

16737780
  -OEChem-05201910333D

65 67  0     1  0  0  0  0  0999 V2000
   -0.1857    1.9665   -3.2492 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    2.7443    1.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    2.1022   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.7522   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.7265   -1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.0257    0.4379 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.1349   -2.0652   -0.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -3.5433    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.8521    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -2.5163   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -4.0611    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.7962    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.1260    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -3.7613    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -3.6813   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.5080    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -0.1391   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    1.4811    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853    1.1585    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -3.3274   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -0.8624   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.3517   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    2.9920    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    2.8652   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    1.5941   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.2374    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    1.3653    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    2.7222    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    2.6078    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.2436    2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    2.2196   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.6234   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -4.4673   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -3.7818    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.3887    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -2.1442    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -2.4831   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -2.8383   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -4.2103    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -5.0263    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -4.5607    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -2.8383    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -4.6423   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -2.9262   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.6992    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.3849   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -4.0891   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -3.2997   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.0772    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    2.4006    3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.8558    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    4.0450    2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    3.4245   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008    2.2125   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969    3.5761   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -0.7118    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    3.6980   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    3.4946    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    0.8805    3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414    0.5485    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    2.2065    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.9581   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.3095   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    1.9999   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.5308   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 49  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB14900

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QVRVXSZKCXFBTE-KPVNRNJOSA-N/SDF?record_type=3d

> <SMILES>
COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OCC[18F])C=CC(C)=C3)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/i26-1

> <INCHI_KEY>
QVRVXSZKCXFBTE-KPVNRNJOSA-N

> <FORMULA>
C25H33FN2O4

> <MOLECULAR_WEIGHT>
443.55

> <EXACT_MASS>
443.244970218

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.47402401407184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-2-[2-(¹⁸F)fluoroethoxy]-5-methylbenzamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.6492880863333332

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.20156996499666

> <JCHEM_PKA_STRONGEST_BASIC>
8.00063306728683

> <JCHEM_POLAR_SURFACE_AREA>
60.03

> <JCHEM_REFRACTIVITY>
124.51539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for ISO-1 F-18 (DB14900)

Structure for ISO-1 F-18 (DB14900)