N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide

C29H27N3O2 — CID 54410605

About N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide

N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide (PubChem CID 54410605) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide
• PubChem CID: 54410605
• Molecular Formula: C29H27N3O2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.21
• IUPAC Name: N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide
• SMILES: Cc1cccc(C(=O)N(C)c2ccc(C(=O)C3Nc4ccccc4Cn4cccc43)cc2)c1C
• InChI: InChI=1S/C29H27N3O2/c1-19-8-6-10-24(20(19)2)29(34)31(3)23-15-13-21(14-16-23)28(33)27-26-12-7-17-32(26)18-22-9-4-5-11-25(22)30-27/h4-17,27,30H,18H2,1-3H3
• InChIKey: VTVYFLWTJYJHLF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide?

The IUPAC name of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide (CID 54410605) is N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide.

What is the SMILES notation for N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide?

The canonical SMILES for N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide is Cc1cccc(C(=O)N(C)c2ccc(C(=O)C3Nc4ccccc4Cn4cccc43)cc2)c1C.

What is the InChIKey of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide?

The InChIKey is VTVYFLWTJYJHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-19-8-6-10-24(20(19)2)29(34)31(3)23-15-13-21(14-16-23)28(33)27-26-12-7-17-32(26)18-22-9-4-5-11-25(22)30-27/h4-17,27,30H,18H2,1-3H3.

What are the key properties of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide?

N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide has a molecular weight of 449.55 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide is sourced from PubChem (CID 54410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).