(2E)-3-(4-fluorophenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

• ChemBase ID: 189971
• Molecular Formular: C21H20FNO4
• Molecular Mass: 369.3862032
• Monoisotopic Mass: 369.13763635
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(F)cc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C21H20FNO4/c1-23-10-9-15-16(11-23)19(25-2)21-20(26-12-27-21)18(15)17(24)8-5-13-3-6-14(22)7-4-13/h3-8H,9-12H2,1-2H3/b8-5+
• InChIKey: AQRGDSMHLFQTGK-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-fluorophenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-fluorophenyl)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164245881
• PubChem CID: 5899550

CALCULATED PROPERTIES

• Acid pKa: 16.505081
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7638988
• LogD (pH = 7.4): 3.4574711
• Log P: 3.4798746
• Molar Refractivity: 101.1758 cm^3
• Polarizability: 38.07025 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds