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

C30H25N3O3 — CID 40990512

IUPAC(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2
InChIInChI=1S/C30H25N3O3/c34-26-19-21(27-16-9-17-36-27)18-24-28(26)29(20-10-3-1-4-11-20)33(25-15-8-7-14-23(25)32-24)30(35)31-22-12-5-2-6-13-22/h1-17,21,29,32H,18-19H2,(H,31,35)/t21-,29+/m0/s1
InChIKeyFVWZJMXQJRIBLI-KCWXNJEJSA-N
MW475.55 g/mol
LogP6.89
Rot. Bonds3

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

(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 40990512) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID40990512
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2
InChIInChI=1S/C30H25N3O3/c34-26-19-21(27-16-9-17-36-27)18-24-28(26)29(20-10-3-1-4-11-20)33(25-15-8-7-14-23(25)32-24)30(35)31-22-12-5-2-6-13-22/h1-17,21,29,32H,18-19H2,(H,31,35)/t21-,29+/m0/s1
InChIKeyFVWZJMXQJRIBLI-KCWXNJEJSA-N
XLogP6.89
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(6R,9R)-6,9-bis(furan-2-yl)-N-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990605
(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
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
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022
(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
(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
(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,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
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

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (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) is (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2.
What is the InChIKey of (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is FVWZJMXQJRIBLI-KCWXNJEJSA-N. The full InChI is InChI=1S/C30H25N3O3/c34-26-19-21(27-16-9-17-36-27)18-24-28(26)29(20-10-3-1-4-11-20)33(25-15-8-7-14-23(25)32-24)30(35)31-22-12-5-2-6-13-22/h1-17,21,29,32H,18-19H2,(H,31,35)/t21-,29+/m0/s1.
What are the key properties of (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 40990512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).