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

C27H26N2O3 — CID 983846

IUPAC(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-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(OC)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-31-20-12-10-17(11-13-20)19-15-24-26(25(30)16-19)27(18-6-5-7-21(14-18)32-2)29-23-9-4-3-8-22(23)28-24/h3-14,19,27-29H,15-16H2,1-2H3/t19-,27+/m1/s1
InChIKeyKFMRSICDARYYBV-WINIVTDRSA-N
MW426.52 g/mol
LogP5.68
Rot. Bonds4

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

(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 983846) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID983846
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-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(OC)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-31-20-12-10-17(11-13-20)19-15-24-26(25(30)16-19)27(18-6-5-7-21(14-18)32-2)29-23-9-4-3-8-22(23)28-24/h3-14,19,27-29H,15-16H2,1-2H3/t19-,27+/m1/s1
InChIKeyKFMRSICDARYYBV-WINIVTDRSA-N
XLogP5.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7087020
(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)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305
(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
9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062287
(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
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
(6S,9S)-6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051061
9-(3-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3662594

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 983846) is (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-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(OC)c2)cc1.
What is the InChIKey of (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KFMRSICDARYYBV-WINIVTDRSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-31-20-12-10-17(11-13-20)19-15-24-26(25(30)16-19)27(18-6-5-7-21(14-18)32-2)29-23-9-4-3-8-22(23)28-24/h3-14,19,27-29H,15-16H2,1-2H3/t19-,27+/m1/s1.
What are the key properties of (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 426.52 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 983846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).