1-(4-fluorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-ol

• ChemBase ID: 189648
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: c12C(CC(c3ccc(cc3)F)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccc(cc2)F)O)C)cc2c1OCO2
• InChI: InChI=1S/C20H22FNO4/c1-22-8-7-13-9-17-19(26-11-25-17)20(24-2)18(13)15(22)10-16(23)12-3-5-14(21)6-4-12/h3-6,9,15-16,23H,7-8,10-11H2,1-2H3
• InChIKey: RNCVRYBKZGHKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanol

Database IDs

• PubChem SID: 164245558
• PubChem CID: 4220893

CALCULATED PROPERTIES

• Acid pKa: 14.381827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77452296
• LogD (pH = 7.4): 2.4163344
• Log P: 2.7766602
• Molar Refractivity: 95.4675 cm^3
• Polarizability: 36.966545 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds