4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

C31H29F3N4O5 — CID 22632365

About 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 22632365) has the molecular formula C31H29F3N4O5 and a molecular weight of 594.59 g/mol. Its IUPAC name is 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 22632365
• Molecular Formula: C31H29F3N4O5
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.21
• IUPAC Name: 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
• SMILES: NCc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C(=O)N4CC=CC4)cc3)c3ccccc3C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28N4O3.C2HF3O2/c30-17-21-7-11-24(12-8-21)29(36)32-19-25-5-1-2-6-26(25)33(27(34)20-32)18-22-9-13-23(14-10-22)28(35)31-15-3-4-16-31;3-2(4,5)1(6)7/h1-14H,15-20,30H2;(H,6,7)
• InChIKey: YXABEBCQYFKCAJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 124.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (CID 22632365) is 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is NCc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C(=O)N4CC=CC4)cc3)c3ccccc3C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is YXABEBCQYFKCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.C2HF3O2/c30-17-21-7-11-24(12-8-21)29(36)32-19-25-5-1-2-6-26(25)33(27(34)20-32)18-22-9-13-23(14-10-22)28(35)31-15-3-4-16-31;3-2(4,5)1(6)7/h1-14H,15-20,30H2;(H,6,7).

What are the key properties of 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 594.59 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22632365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).