(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C30H30ClN3O3 — CID 40990466

IUPAC(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)NC1CCCCC1)c1ccccc1N2
InChIInChI=1S/C30H30ClN3O3/c31-21-14-12-19(13-15-21)29-28-24(17-20(18-26(28)35)27-11-6-16-37-27)33-23-9-4-5-10-25(23)34(29)30(36)32-22-7-2-1-3-8-22/h4-6,9-16,20,22,29,33H,1-3,7-8,17-18H2,(H,32,36)/t20-,29+/m1/s1
InChIKeyYZIKHBBHZKJNKV-OLILMLBXSA-N
MW516.04 g/mol
LogP7.35
Rot. Bonds3

About (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 40990466) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID40990466
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC Name(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)NC1CCCCC1)c1ccccc1N2
InChIInChI=1S/C30H30ClN3O3/c31-21-14-12-19(13-15-21)29-28-24(17-20(18-26(28)35)27-11-6-16-37-27)33-23-9-4-5-10-25(23)34(29)30(36)32-22-7-2-1-3-8-22/h4-6,9-16,20,22,29,33H,1-3,7-8,17-18H2,(H,32,36)/t20-,29+/m1/s1
InChIKeyYZIKHBBHZKJNKV-OLILMLBXSA-N
XLogP7.35
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(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
(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
(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990512
(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
(6R,9S)-6,9-bis(furan-2-yl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990597
methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 2927016
(6S,9R)-5-acetyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128128
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
(6S,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011624
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022
(6R,9R)-6,9-bis(furan-2-yl)-N-(furan-2-ylmethyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990614

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 40990466) is (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)NC1CCCCC1)c1ccccc1N2.
What is the InChIKey of (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is YZIKHBBHZKJNKV-OLILMLBXSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c31-21-14-12-19(13-15-21)29-28-24(17-20(18-26(28)35)27-11-6-16-37-27)33-23-9-4-5-10-25(23)34(29)30(36)32-22-7-2-1-3-8-22/h4-6,9-16,20,22,29,33H,1-3,7-8,17-18H2,(H,32,36)/t20-,29+/m1/s1.
What are the key properties of (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 516.04 g/mol, XLogP of 7.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 40990466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).