7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H20F3N3O3 — CID 22317277

About 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317277) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 22317277
• Molecular Formula: C24H20F3N3O3
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.15
• IUPAC Name: 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cc[n+]([O-])c(C)c3)c1)=N2
• InChI: InChI=1S/C24H20F3N3O3/c1-3-33-22-12-21-20(11-18(22)24(25,26)27)29-23(31)13-19(28-21)17-6-4-5-15(10-17)16-7-8-30(32)14(2)9-16/h4-12H,3,13H2,1-2H3,(H,29,31)
• InChIKey: VAOBYJHCSUWFGT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317277) is 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cc[n+]([O-])c(C)c3)c1)=N2.

What is the InChIKey of 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is VAOBYJHCSUWFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-3-33-22-12-21-20(11-18(22)24(25,26)27)29-23(31)13-19(28-21)17-6-4-5-15(10-17)16-7-8-30(32)14(2)9-16/h4-12H,3,13H2,1-2H3,(H,29,31).

What are the key properties of 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 455.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).