1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide

C27H28N4O4 — CID 142131457

About 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide

1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide (PubChem CID 142131457) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide
• PubChem CID: 142131457
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide
• SMILES: C=CC(C)C(=O)N1CC(=O)N(Cc2ccc(C(=O)N3CC=CC3)cc2)c2ccc(C(N)=O)cc2C1
• InChI: InChI=1S/C27H28N4O4/c1-3-18(2)26(34)30-16-22-14-21(25(28)33)10-11-23(22)31(24(32)17-30)15-19-6-8-20(9-7-19)27(35)29-12-4-5-13-29/h3-11,14,18H,1,12-13,15-17H2,2H3,(H2,28,33)
• InChIKey: JSJQXNMQKYKYTP-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide?

The IUPAC name of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide (CID 142131457) is 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide.

What is the SMILES notation for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide?

The canonical SMILES for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide is C=CC(C)C(=O)N1CC(=O)N(Cc2ccc(C(=O)N3CC=CC3)cc2)c2ccc(C(N)=O)cc2C1.

What is the InChIKey of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide?

The InChIKey is JSJQXNMQKYKYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-3-18(2)26(34)30-16-22-14-21(25(28)33)10-11-23(22)31(24(32)17-30)15-19-6-8-20(9-7-19)27(35)29-12-4-5-13-29/h3-11,14,18H,1,12-13,15-17H2,2H3,(H2,28,33).

What are the key properties of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide?

1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(2-methylbut-3-enoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepine-7-carboxamide is sourced from PubChem (CID 142131457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).