(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H27ClN2O3 — CID 40990550

IUPAC(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C31H27ClN2O3/c1-36-29-10-5-2-7-23(29)31-30-25(17-21(18-27(30)35)28-11-6-16-37-28)33-24-8-3-4-9-26(24)34(31)19-20-12-14-22(32)15-13-20/h2-16,21,31,33H,17-19H2,1H3/t21-,31+/m0/s1
InChIKeyKGDAYBNAROWAKW-JCOAXYOVSA-N
MW511.02 g/mol
LogP7.52
Rot. Bonds5

About (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40990550) has the molecular formula C31H27ClN2O3 and a molecular weight of 511.02 g/mol. Its IUPAC name is (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID40990550
Molecular FormulaC31H27ClN2O3
Molecular Weight511.02 g/mol
Exact Mass510.17
IUPAC Name(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C31H27ClN2O3/c1-36-29-10-5-2-7-23(29)31-30-25(17-21(18-27(30)35)28-11-6-16-37-28)33-24-8-3-4-9-26(24)34(31)19-20-12-14-22(32)15-13-20/h2-16,21,31,33H,17-19H2,1H3/t21-,31+/m0/s1
InChIKeyKGDAYBNAROWAKW-JCOAXYOVSA-N
XLogP7.52
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9R)-6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990464
6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645977
9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645965
(6R,9R)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 98062856
(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 98062860
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080921
(6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27184349
(6S,9R)-6-(furan-2-yl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754868
(11R,15R)-11-(furan-2-yl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione
CID 6549486
(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137095770
(6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 25420118
5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 17221006

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40990550) is (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccccc1[C@@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KGDAYBNAROWAKW-JCOAXYOVSA-N. The full InChI is InChI=1S/C31H27ClN2O3/c1-36-29-10-5-2-7-23(29)31-30-25(17-21(18-27(30)35)28-11-6-16-37-28)33-24-8-3-4-9-26(24)34(31)19-20-12-14-22(32)15-13-20/h2-16,21,31,33H,17-19H2,1H3/t21-,31+/m0/s1.
What are the key properties of (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 511.02 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).