9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C31H25FN2O — CID 17062339

IUPAC9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2
InChIInChI=1S/C31H25FN2O/c32-25-16-14-22(15-17-25)24-18-28-30(29(35)19-24)31(34-27-9-5-4-8-26(27)33-28)23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-17,24,31,33-34H,18-19H2
InChIKeyHWIXKKWEMFRUEC-UHFFFAOYSA-N
MW460.55 g/mol
LogP7.47
Rot. Bonds3

About 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062339) has the molecular formula C31H25FN2O and a molecular weight of 460.55 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17062339
Molecular FormulaC31H25FN2O
Molecular Weight460.55 g/mol
Exact Mass460.20
IUPAC Name9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2
InChIInChI=1S/C31H25FN2O/c32-25-16-14-22(15-17-25)24-18-28-30(29(35)19-24)31(34-27-9-5-4-8-26(27)33-28)23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-17,24,31,33-34H,18-19H2
InChIKeyHWIXKKWEMFRUEC-UHFFFAOYSA-N
XLogP7.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062113
9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2976985
9-(4-methoxyphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064996
(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038060
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(6R,9R)-6-(3,4-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073302
(6S,9S)-9-(1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093069
(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264695
(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039596

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062339) is 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2.
What is the InChIKey of 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HWIXKKWEMFRUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O/c32-25-16-14-22(15-17-25)24-18-28-30(29(35)19-24)31(34-27-9-5-4-8-26(27)33-28)23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-17,24,31,33-34H,18-19H2.
What are the key properties of 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 460.55 g/mol, XLogP of 7.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).