(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C32H28N2O3 — CID 7087020

IUPAC(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C32H28N2O3/c1-36-24-16-14-21(15-17-24)23-19-29-31(30(35)20-23)32(34-28-13-6-5-12-27(28)33-29)22-8-7-11-26(18-22)37-25-9-3-2-4-10-25/h2-18,23,32-34H,19-20H2,1H3/t23-,32-/m1/s1
InChIKeyDMUDWIOTLUACFS-JIYROHSKSA-N
MW488.59 g/mol
LogP7.47
Rot. Bonds5

About (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7087020) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7087020
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C32H28N2O3/c1-36-24-16-14-21(15-17-24)23-19-29-31(30(35)20-23)32(34-28-13-6-5-12-27(28)33-29)22-8-7-11-26(18-22)37-25-9-3-2-4-10-25/h2-18,23,32-34H,19-20H2,1H3/t23-,32-/m1/s1
InChIKeyDMUDWIOTLUACFS-JIYROHSKSA-N
XLogP7.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7087014
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6S,9R)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305
(6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 984335
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344
9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062133
9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062287
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
9-(4-methoxyphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064996
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7087020) is (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DMUDWIOTLUACFS-JIYROHSKSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-36-24-16-14-21(15-17-24)23-19-29-31(30(35)20-23)32(34-28-13-6-5-12-27(28)33-29)22-8-7-11-26(18-22)37-25-9-3-2-4-10-25/h2-18,23,32-34H,19-20H2,1H3/t23-,32-/m1/s1.
What are the key properties of (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 488.59 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7087020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).