(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

C27H27N3O2S — CID 92719661

IUPAC(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1
InChIInChI=1S/C27H27N3O2S/c1-17-9-4-5-10-18(17)29-26(32)30-21-12-7-6-11-19(21)28-20-15-27(2,3)16-22(31)24(20)25(30)23-13-8-14-33-23/h4-14,25,28H,15-16H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyYICYIGIBVDMSSG-VWLOTQADSA-N
MW457.60 g/mol
LogP6.91
Rot. Bonds2

About (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92719661) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92719661
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1
InChIInChI=1S/C27H27N3O2S/c1-17-9-4-5-10-18(17)29-26(32)30-21-12-7-6-11-19(21)28-20-15-27(2,3)16-22(31)24(20)25(30)23-13-8-14-33-23/h4-14,25,28H,15-16H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyYICYIGIBVDMSSG-VWLOTQADSA-N
XLogP6.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(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-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366898
5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 628074
(6S)-N-cyclopentyl-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732932
(6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 26817098
9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
(6R)-9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219515
6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 50811268
(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1221274
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 28990620
(6S)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732897
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

Frequently Asked Questions

What is the IUPAC name of (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (CID 92719661) is (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is Cc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1.
What is the InChIKey of (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is YICYIGIBVDMSSG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-17-9-4-5-10-18(17)29-26(32)30-21-12-7-6-11-19(21)28-20-15-27(2,3)16-22(31)24(20)25(30)23-13-8-14-33-23/h4-14,25,28H,15-16H2,1-3H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 6.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92719661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).