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

C33H34N6O2 — CID 19055123

About 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

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 (PubChem CID 19055123) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 19055123
• Molecular Formula: C33H34N6O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.27
• IUPAC Name: 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
• SMILES: Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccc(Cn3cncn3)cc2)cc1
• InChI: InChI=1S/C33H34N6O2/c1-22-8-12-24(13-9-22)32-31-27(16-33(2,3)17-29(31)40)37-26-6-4-5-7-28(26)39(32)19-30(41)36-25-14-10-23(11-15-25)18-38-21-34-20-35-38/h4-15,20-21,32,37H,16-19H2,1-3H3,(H,36,41)
• InChIKey: GFPMBYGISXLNDU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccc(Cn3cncn3)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is GFPMBYGISXLNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-22-8-12-24(13-9-22)32-31-27(16-33(2,3)17-29(31)40)37-26-6-4-5-7-28(26)39(32)19-30(41)36-25-14-10-23(11-15-25)18-38-21-34-20-35-38/h4-15,20-21,32,37H,16-19H2,1-3H3,(H,36,41).

What are the key properties of 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?

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 has a molecular weight of 546.68 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 19055123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).