3D structure for 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone (DB03072)

448889
  -OEChem-10051720083D

52 55  0     1  0  0  0  0  0999 V2000
    8.0732    2.4921   -0.6156 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339   -1.5559   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -2.2688    0.3140 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8104    0.2769   -0.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -1.7039   -0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.9896    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.1686    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -2.0565   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.1538    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.4212    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -0.7132    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.3148    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.8464   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    0.1329    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.0619   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    1.0532   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    1.0142    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    0.0515   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    0.4415   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083    2.4179    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -1.0155   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    1.8101    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.8474   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.1826   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    3.1606    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    1.7267   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232    2.5445    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    3.1180    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -3.8453   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -3.3839    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -3.6060    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -4.0004    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.9022   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436   -2.5655   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -1.5102    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -0.4671    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -3.1374    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -1.6499    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    0.6454    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.6536   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.1799   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.7094   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    1.0922    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -0.6135   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661    0.7218   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    2.4915    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033    0.7850   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    4.2229    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361    3.1270    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    2.6769    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    3.0515   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    4.1819    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  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 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03072

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC2=C1N=C(CCCN1CCC(=CC1)C1=CC=C(F)C=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)

> <INCHI_KEY>
LOFDUAJQRUYHBR-UHFFFAOYSA-N

> <FORMULA>
C23H24FN3O

> <MOLECULAR_WEIGHT>
377.4546

> <EXACT_MASS>
377.19034061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0653994316329676

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18895465066841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-8-methyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.810142988392567

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.980474129126712

> <JCHEM_PKA_STRONGEST_BASIC>
8.789314219577797

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
113.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone (DB03072)

Structure for 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone (DB03072)