(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

C29H23ClN2O3 — CID 40733120

IUPAC(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
SMILESCc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3Cl)C4)c(=O)c2c1
InChIInChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3/t17-,28+/m0/s1
InChIKeyGTIJUYRURIFXCS-YMGMXPECSA-N
MW482.97 g/mol
LogP6.73
Rot. Bonds2

About (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

(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 (PubChem CID 40733120) has the molecular formula C29H23ClN2O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40733120
Molecular FormulaC29H23ClN2O3
Molecular Weight482.97 g/mol
Exact Mass482.14
IUPAC Name(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
SMILESCc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3Cl)C4)c(=O)c2c1
InChIInChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3/t17-,28+/m0/s1
InChIKeyGTIJUYRURIFXCS-YMGMXPECSA-N
XLogP6.73
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3260571
(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
(6S,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044367
(6R,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044366
9-(2-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062351
6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064456
(6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27878003
(6R,9R)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1045629
(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1045630
(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7092805

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3Cl)C4)c(=O)c2c1.
What is the InChIKey of (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?
The InChIKey is GTIJUYRURIFXCS-YMGMXPECSA-N. The full InChI is InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3/t17-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.97 g/mol, XLogP of 6.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40733120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).