(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C35H34N2O5 — CID 94479977

IUPAC(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H34N2O5/c1-39-31-19-24(20-32(40-2)35(31)41-3)23-17-28-33(29(38)18-23)34(37-27-15-9-8-14-26(27)36-28)25-13-7-10-16-30(25)42-21-22-11-5-4-6-12-22/h4-16,19-20,23,34,36-37H,17-18,21H2,1-3H3/t23-,34-/m0/s1
InChIKeySJBYNNBZRQSUQG-HUBRWUETSA-N
MW562.67 g/mol
LogP7.27
Rot. Bonds8

About (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 94479977) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID94479977
Molecular FormulaC35H34N2O5
Molecular Weight562.67 g/mol
Exact Mass562.25
IUPAC Name(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H34N2O5/c1-39-31-19-24(20-32(40-2)35(31)41-3)23-17-28-33(29(38)18-23)34(37-27-15-9-8-14-26(27)36-28)25-13-7-10-16-30(25)42-21-22-11-5-4-6-12-22/h4-16,19-20,23,34,36-37H,17-18,21H2,1-3H3/t23-,34-/m0/s1
InChIKeySJBYNNBZRQSUQG-HUBRWUETSA-N
XLogP7.27
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-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
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084464
6-(2-chlorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3558873
(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
9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062215
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741
6-(3-bromo-4,5-dimethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3913449
9-(3-methoxyphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064415
6-(2-ethoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063686
(6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264834

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is SJBYNNBZRQSUQG-HUBRWUETSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-39-31-19-24(20-32(40-2)35(31)41-3)23-17-28-33(29(38)18-23)34(37-27-15-9-8-14-26(27)36-28)25-13-7-10-16-30(25)42-21-22-11-5-4-6-12-22/h4-16,19-20,23,34,36-37H,17-18,21H2,1-3H3/t23-,34-/m0/s1.
What are the key properties of (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 562.67 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 94479977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).