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

C22H25N3O2S — CID 28990620

IUPAC2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1
InChIInChI=1S/C22H25N3O2S/c1-22(2)11-15-20(17(26)12-22)21(18-9-6-10-28-18)25(13-19(27)23-3)16-8-5-4-7-14(16)24-15/h4-10,21,24H,11-13H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyQMUZOFAKTHOVFF-NRFANRHFSA-N
MW395.53 g/mol
LogP4.11
Rot. Bonds3

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

2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide (PubChem CID 28990620) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
PubChem CID28990620
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1
InChIInChI=1S/C22H25N3O2S/c1-22(2)11-15-20(17(26)12-22)21(18-9-6-10-28-18)25(13-19(27)23-3)16-8-5-4-7-14(16)24-15/h4-10,21,24H,11-13H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyQMUZOFAKTHOVFF-NRFANRHFSA-N
XLogP4.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19056595
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 92733110
N-methyl-2-[(6S)-6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090302
2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090295
2-[(6S)-6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090265
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
2-[(6R)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090285
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
(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
2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 19055167

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
The IUPAC name of 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) is 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide is CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1.
What is the InChIKey of 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
The InChIKey is QMUZOFAKTHOVFF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-22(2)11-15-20(17(26)12-22)21(18-9-6-10-28-18)25(13-19(27)23-3)16-8-5-4-7-14(16)24-15/h4-10,21,24H,11-13H2,1-3H3,(H,23,27)/t21-/m0/s1.
What are the key properties of 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide has a molecular weight of 395.53 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide is sourced from PubChem (CID 28990620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).