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

• ChemBase ID: 222535
• Molecular Formular: C19H18ClFN2O4
• Molecular Mass: 392.8086232
• Monoisotopic Mass: 392.09391297
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H18ClFN2O4/c1-23-6-5-11-12(8-23)16(25-2)18-17(26-9-27-18)15(11)22-19(24)10-3-4-14(21)13(20)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,22,24)
• InChIKey: DGRQKUUYGBJYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278445
• PubChem CID: 39378201

CALCULATED PROPERTIES

• Acid pKa: 10.42161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0268936
• LogD (pH = 7.4): 3.1779275
• Log P: 3.2587247
• Molar Refractivity: 100.6951 cm^3
• Polarizability: 37.667427 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