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

C25H29N3O2 — CID 41090295

IUPAC2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-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]1c1ccc(C)cc1
InChIInChI=1S/C25H29N3O2/c1-16-9-11-17(12-10-16)24-23-19(13-25(2,3)14-21(23)29)27-18-7-5-6-8-20(18)28(24)15-22(30)26-4/h5-12,24,27H,13-15H2,1-4H3,(H,26,30)/t24-/m0/s1
InChIKeyUJYYKHGLJWINOJ-DEOSSOPVSA-N
MW403.53 g/mol
LogP4.36
Rot. Bonds3

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

2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide (PubChem CID 41090295) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
PubChem CID41090295
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-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]1c1ccc(C)cc1
InChIInChI=1S/C25H29N3O2/c1-16-9-11-17(12-10-16)24-23-19(13-25(2,3)14-21(23)29)27-18-7-5-6-8-20(18)28(24)15-22(30)26-4/h5-12,24,27H,13-15H2,1-4H3,(H,26,30)/t24-/m0/s1
InChIKeyUJYYKHGLJWINOJ-DEOSSOPVSA-N
XLogP4.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055100
2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 19055118
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-[(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
N-benzyl-2-[(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 26182001
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
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 19055123
2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 19055894
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 41090232
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19056130

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
The IUPAC name of 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) is 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-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]1c1ccc(C)cc1.
What is the InChIKey of 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
The InChIKey is UJYYKHGLJWINOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-9-11-17(12-10-16)24-23-19(13-25(2,3)14-21(23)29)27-18-7-5-6-8-20(18)28(24)15-22(30)26-4/h5-12,24,27H,13-15H2,1-4H3,(H,26,30)/t24-/m0/s1.
What are the key properties of 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide?
2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide has a molecular weight of 403.53 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide is sourced from PubChem (CID 41090295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).