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

C25H22ClN3O3S — CID 92719677

IUPAC(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1
InChIInChI=1S/C25H22ClN3O3S/c1-32-21-12-11-15(26)14-18(21)28-25(31)29-19-8-3-2-6-16(19)27-17-7-4-9-20(30)23(17)24(29)22-10-5-13-33-22/h2-3,5-6,8,10-14,24,27H,4,7,9H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyUONNRDVLLZWNEA-DEOSSOPVSA-N
MW479.99 g/mol
LogP6.62
Rot. Bonds3

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

(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92719677) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92719677
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1
InChIInChI=1S/C25H22ClN3O3S/c1-32-21-12-11-15(26)14-18(21)28-25(31)29-19-8-3-2-6-16(19)27-17-7-4-9-20(30)23(17)24(29)22-10-5-13-33-22/h2-3,5-6,8,10-14,24,27H,4,7,9H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyUONNRDVLLZWNEA-DEOSSOPVSA-N
XLogP6.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719674
(6R)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719673
N-(3,5-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366930
N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366924
N-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366898
(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990377
N-(2,5-difluorophenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46367016
(6S)-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732994
(6S)-N-(2,4-dimethylphenyl)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732919
N-(3,4-dimethylphenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46366858
(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25420027
N-(2,4-dimethylphenyl)-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732818

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 92719677) is (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is COc1ccc(Cl)cc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1.
What is the InChIKey of (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is UONNRDVLLZWNEA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-32-21-12-11-15(26)14-18(21)28-25(31)29-19-8-3-2-6-16(19)27-17-7-4-9-20(30)23(17)24(29)22-10-5-13-33-22/h2-3,5-6,8,10-14,24,27H,4,7,9H2,1H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92719677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).