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

C30H25ClN2O5 — CID 1038956

IUPAC(6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C30H25ClN2O5/c1-36-26-9-7-16(13-27(26)37-2)17-11-23-28(24(34)12-17)29(33-22-6-4-3-5-21(22)32-23)20-15-38-25-10-8-18(31)14-19(25)30(20)35/h3-10,13-15,17,29,32-33H,11-12H2,1-2H3/t17-,29-/m1/s1
InChIKeyLWJVUWUMGLWPQZ-CQGGRAHPSA-N
MW528.99 g/mol
LogP6.44
Rot. Bonds4

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

(6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1038956) has the molecular formula C30H25ClN2O5 and a molecular weight of 528.99 g/mol. Its IUPAC name is (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1038956
Molecular FormulaC30H25ClN2O5
Molecular Weight528.99 g/mol
Exact Mass528.15
IUPAC Name(6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C30H25ClN2O5/c1-36-26-9-7-16(13-27(26)37-2)17-11-23-28(24(34)12-17)29(33-22-6-4-3-5-21(22)32-23)20-15-38-25-10-8-18(31)14-19(25)30(20)35/h3-10,13-15,17,29,32-33H,11-12H2,1-2H3/t17-,29-/m1/s1
InChIKeyLWJVUWUMGLWPQZ-CQGGRAHPSA-N
XLogP6.44
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6R,9S)-6-(6-chloro-4-oxochromen-3-yl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41221740
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(2,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093044
(6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093599
6-(3,4-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891639
(6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119579
9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879822
(6S,9S)-6-(4-chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264839
(6S,9R)-9-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370858
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154
(6S,9R)-9-(2-chlorophenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40733124
(6S,9S)-9-(2-chlorophenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40733120

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1038956) is (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-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]3c2coc3ccc(Cl)cc3c2=O)cc1OC.
What is the InChIKey of (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LWJVUWUMGLWPQZ-CQGGRAHPSA-N. The full InChI is InChI=1S/C30H25ClN2O5/c1-36-26-9-7-16(13-27(26)37-2)17-11-23-28(24(34)12-17)29(33-22-6-4-3-5-21(22)32-23)20-15-38-25-10-8-18(31)14-19(25)30(20)35/h3-10,13-15,17,29,32-33H,11-12H2,1-2H3/t17-,29-/m1/s1.
What are the key properties of (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 528.99 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1038956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).