4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 5497
• Molecular Formular: C17H16FNO2
• Molecular Mass: 285.3128432
• Monoisotopic Mass: 285.11650698
• SMILES: C(#CC1CC1)Oc1c(c(=O)[nH]c2c1cc(cc2)F)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C
• InChI: InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)
• InChIKey: YVJFHKQYMKKIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-isopropyl-1H-quinolin-2-one
• Synonyms: 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE

Database IDs

• PubChem SID: 160968925; 99444335
• PubChem CID: 448725

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7999
• LogD (pH = 7.4): 2.7998986
• Log P: 2.7999
• Molar Refractivity: 79.7803 cm^3
• Polarizability: 29.407871 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -4.52
• Solubility (Water): 8.62e-03 g/l

DETAILS

DrugBank - DB07864

Drug information: experimental