(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C24H20BrN3O3 — CID 92733214

IUPAC(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESO=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)Nc1cccc(Br)c1)c1ccccc1N2
InChIInChI=1S/C24H20BrN3O3/c25-15-6-3-7-16(14-15)26-24(30)28-19-10-2-1-8-17(19)27-18-9-4-11-20(29)22(18)23(28)21-12-5-13-31-21/h1-3,5-8,10,12-14,23,27H,4,9,11H2,(H,26,30)/t23-/m1/s1
InChIKeyGUJNUZVLSKGQCD-HSZRJFAPSA-N
MW478.35 g/mol
LogP6.25
Rot. Bonds2

About (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92733214) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92733214
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC Name(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESO=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)Nc1cccc(Br)c1)c1ccccc1N2
InChIInChI=1S/C24H20BrN3O3/c25-15-6-3-7-16(14-15)26-24(30)28-19-10-2-1-8-17(19)27-18-9-4-11-20(29)22(18)23(28)21-12-5-13-31-21/h1-3,5-8,10,12-14,23,27H,4,9,11H2,(H,26,30)/t23-/m1/s1
InChIKeyGUJNUZVLSKGQCD-HSZRJFAPSA-N
XLogP6.25
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-N-(3-bromophenyl)-6-(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

(6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732967
N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366906
(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732942
(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
6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645946
(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990432
(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732901
(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)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990377
(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)-5-ethyl-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733030
N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92719636

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 92733214) is (6S)-N-(3-bromophenyl)-6-(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)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is O=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)Nc1cccc(Br)c1)c1ccccc1N2.
What is the InChIKey of (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is GUJNUZVLSKGQCD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c25-15-6-3-7-16(14-15)26-24(30)28-19-10-2-1-8-17(19)27-18-9-4-11-20(29)22(18)23(28)21-12-5-13-31-21/h1-3,5-8,10,12-14,23,27H,4,9,11H2,(H,26,30)/t23-/m1/s1.
What are the key properties of (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 478.35 g/mol, XLogP of 6.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92733214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).