(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

C29H23ClN2O3 — CID 41221740

IUPAC(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
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C29H23ClN2O3/c1-16-6-8-17(9-7-16)18-12-24-27(25(33)13-18)28(32-23-5-3-2-4-22(23)31-24)21-15-35-26-11-10-19(30)14-20(26)29(21)34/h2-11,14-15,18,28,31-32H,12-13H2,1H3/t18-,28-/m0/s1
InChIKeyIAEHHTVHBGGCQC-JMQGSBJISA-N
MW482.97 g/mol
LogP6.73
Rot. Bonds2

About (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

(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 (PubChem CID 41221740) has the molecular formula C29H23ClN2O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41221740
Molecular FormulaC29H23ClN2O3
Molecular Weight482.97 g/mol
Exact Mass482.14
IUPAC Name(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
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C29H23ClN2O3/c1-16-6-8-17(9-7-16)18-12-24-27(25(33)13-18)28(32-23-5-3-2-4-22(23)31-24)21-15-35-26-11-10-19(30)14-20(26)29(21)34/h2-11,14-15,18,28,31-32H,12-13H2,1H3/t18-,28-/m0/s1
InChIKeyIAEHHTVHBGGCQC-JMQGSBJISA-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 (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 with MolForge

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Related Compounds

(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,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
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
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,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899
(6S,9S)-6-(2-fluorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264621
6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064456
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061417
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of (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?
The InChIKey is IAEHHTVHBGGCQC-JMQGSBJISA-N. The full InChI is InChI=1S/C29H23ClN2O3/c1-16-6-8-17(9-7-16)18-12-24-27(25(33)13-18)28(32-23-5-3-2-4-22(23)31-24)21-15-35-26-11-10-19(30)14-20(26)29(21)34/h2-11,14-15,18,28,31-32H,12-13H2,1H3/t18-,28-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 41221740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).