3D structure for 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one (DB04716)

5494425
  -OEChem-02082014393D

39 42  0     0  0  0  0  0  0999 V2000
   -4.3142    3.0826   -0.0028 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -1.6507    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.1846   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -1.0141   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -3.3392    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.3732   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.1447   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    0.6651   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -0.7109   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.2593   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -1.5557   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.4178   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -0.9691    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    1.1927    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.1749   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -1.0018   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    2.6682   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -2.9952    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    1.1004   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.9934   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    3.2809   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -3.8132    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    2.4989   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    2.1671   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.7858    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -1.5744    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.5643   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    0.6863    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    1.3077    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.1941    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.6579   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    2.1742   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299    1.2913   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    3.2977   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -3.3873    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.5684   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    4.3637   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -4.8911    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -4.0263    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=NC2=C3C=CNC(=O)C3=C3C=C(F)C=CC3=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

> <INCHI_KEY>
VNDWQCSOSCCWIP-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3O

> <MOLECULAR_WEIGHT>
309.3375

> <EXACT_MASS>
309.127740354

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001879019365816101

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84444297514041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1,4,6,8,12,14,16-heptaen-11-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.665267761333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643616381769121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713127072482129

> <JCHEM_PKA_STRONGEST_BASIC>
3.3221372991762994

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
87.15599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one (DB04716)

Structure for 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one (DB04716)