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

• ChemBase ID: 129286
• Molecular Formular: C24H20F3N3O
• Molecular Mass: 423.4303096
• Monoisotopic Mass: 423.15584694
• SMILES: n1c(C)cc(cc1C)c1cccc(c1)C1=Nc2cc(C)c(cc2NC(=O)C1)C(F)(F)F
• Canonical SMILES: O=C1CC(=Nc2c(N1)cc(c(c2)C)C(F)(F)F)c1cccc(c1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)
• InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• Synonyms: RO4491533

Database IDs

• PubChem SID: 162223580
• PubChem CID: 11158623
• Wikipedia Title: RO4491533

CALCULATED PROPERTIES

• Acid pKa: 12.280225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.154315
• LogD (pH = 7.4): 5.0808945
• Log P: 5.1294994
• Molar Refractivity: 116.947 cm^3
• Polarizability: 42.867115 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated