4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H20F3N3O2 — CID 22317875

About 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317875) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 22317875
• Molecular Formula: C24H20F3N3O2
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.15
• IUPAC Name: 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cc(C)[n+]([O-])c(C)c3)c1)=N2
• InChI: InChI=1S/C24H20F3N3O2/c1-13-7-21-22(11-19(13)24(25,26)27)29-23(31)12-20(28-21)17-6-4-5-16(10-17)18-8-14(2)30(32)15(3)9-18/h4-11H,12H2,1-3H3,(H,29,31)
• InChIKey: GOUCDAKFXCVJJN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 68.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317875) is 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cc(C)[n+]([O-])c(C)c3)c1)=N2.

What is the InChIKey of 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is GOUCDAKFXCVJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-13-7-21-22(11-19(13)24(25,26)27)29-23(31)12-20(28-21)17-6-4-5-16(10-17)18-8-14(2)30(32)15(3)9-18/h4-11H,12H2,1-3H3,(H,29,31).

What are the key properties of 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 439.44 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).