(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C32H27ClN2O2 — CID 7084464

IUPAC(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C32H27ClN2O2/c33-24-16-14-22(15-17-24)23-18-28-31(29(36)19-23)32(35-27-12-6-5-11-26(27)34-28)25-10-4-7-13-30(25)37-20-21-8-2-1-3-9-21/h1-17,23,32,34-35H,18-20H2/t23-,32-/m0/s1
InChIKeyAUUWJWBPKMUJBH-UDNBHOFDSA-N
MW507.03 g/mol
LogP7.90
Rot. Bonds5

About (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7084464) has the molecular formula C32H27ClN2O2 and a molecular weight of 507.03 g/mol. Its IUPAC name is (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7084464
Molecular FormulaC32H27ClN2O2
Molecular Weight507.03 g/mol
Exact Mass506.18
IUPAC Name(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C32H27ClN2O2/c33-24-16-14-22(15-17-24)23-18-28-31(29(36)19-23)32(35-27-12-6-5-11-26(27)34-28)25-10-4-7-13-30(25)37-20-21-8-2-1-3-9-21/h1-17,23,32,34-35H,18-20H2/t23-,32-/m0/s1
InChIKeyAUUWJWBPKMUJBH-UDNBHOFDSA-N
XLogP7.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084351
(6S,9S)-6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51449546
6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2886108
(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94479977
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849
(6R,9R)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485325
(6R,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94484305
(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088684
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063092
9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061180
(6S,9R)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011569

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7084464) is (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2.
What is the InChIKey of (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AUUWJWBPKMUJBH-UDNBHOFDSA-N. The full InChI is InChI=1S/C32H27ClN2O2/c33-24-16-14-22(15-17-24)23-18-28-31(29(36)19-23)32(35-27-12-6-5-11-26(27)34-28)25-10-4-7-13-30(25)37-20-21-8-2-1-3-9-21/h1-17,23,32,34-35H,18-20H2/t23-,32-/m0/s1.
What are the key properties of (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 507.03 g/mol, XLogP of 7.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7084464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).