3-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 226990
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(C2N3CC4(CN2CC(C3)(C4)C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1C1N2CC3(CN1CC(C2)(C3)C)C
• InChI: InChI=1S/C19H23N3O/c1-18-8-19(2)11-21(9-18)17(22(10-18)12-19)14-7-13-5-3-4-6-15(13)20-16(14)23/h3-7,17H,8-12H2,1-2H3,(H,20,23)
• InChIKey: RIDKCQBVPBVGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}-1H-quinolin-2-one

Database IDs

• PubChem SID: 164282900
• PubChem CID: 71754132

CALCULATED PROPERTIES

• Acid pKa: 13.375994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7850705
• LogD (pH = 7.4): 2.5496166
• Log P: 2.577116
• Molar Refractivity: 92.8027 cm^3
• Polarizability: 35.441193 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds