N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide

C35H29F3N4O3 — CID 151882217

About N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide

N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide (PubChem CID 151882217) has the molecular formula C35H29F3N4O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide
• PubChem CID: 151882217
• Molecular Formula: C35H29F3N4O3
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.22
• IUPAC Name: N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide
• SMILES: Cc1cc(C(=O)N2Cc3c(C(=O)N(C)Cc4ccc[n+]([O-])c4)ccn3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C35H29F3N4O3/c1-23-18-25(13-14-27(23)28-10-4-5-11-30(28)35(36,37)38)33(43)42-22-32-29(15-17-40(32)21-26-9-3-6-12-31(26)42)34(44)39(2)19-24-8-7-16-41(45)20-24/h3-18,20H,19,21-22H2,1-2H3
• InChIKey: SOYTUPCBFAAAAQ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 72.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide?

The IUPAC name of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide (CID 151882217) is N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide.

What is the SMILES notation for N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide?

The canonical SMILES for N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide is Cc1cc(C(=O)N2Cc3c(C(=O)N(C)Cc4ccc[n+]([O-])c4)ccn3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F.

What is the InChIKey of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide?

The InChIKey is SOYTUPCBFAAAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O3/c1-23-18-25(13-14-27(23)28-10-4-5-11-30(28)35(36,37)38)33(43)42-22-32-29(15-17-40(32)21-26-9-3-6-12-31(26)42)34(44)39(2)19-24-8-7-16-41(45)20-24/h3-18,20H,19,21-22H2,1-2H3.

What are the key properties of N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide?

N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide has a molecular weight of 610.64 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide is sourced from PubChem (CID 151882217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).