3-fluoro-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

• ChemBase ID: 222545
• Molecular Formular: C19H19FN2O4
• Molecular Mass: 358.3635632
• Monoisotopic Mass: 358.13288532
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O4/c1-22-7-6-13-14(9-22)16(24-2)18-17(25-10-26-18)15(13)21-19(23)11-4-3-5-12(20)8-11/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,23)
• InChIKey: OHNRBFFVHXTFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

Database IDs

• PubChem SID: 164278455
• PubChem CID: 39378210

CALCULATED PROPERTIES

• Acid pKa: 10.25814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4228665
• LogD (pH = 7.4): 2.5736637
• Log P: 2.65468
• Molar Refractivity: 95.8903 cm^3
• Polarizability: 35.715168 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds