5-[3-(4-fluorophenoxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase ID: 190421
• Molecular Formular: C21H20FNO4
• Molecular Mass: 369.3862032
• Monoisotopic Mass: 369.13763635
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccc(F)cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2)F)C)cc2c1OCO2
• InChI: InChI=1S/C21H20FNO4/c1-23-10-9-14-12-18-20(27-13-26-18)21(24-2)19(14)17(23)4-3-11-25-16-7-5-15(22)6-8-16/h5-8,12,17H,9-11,13H2,1-2H3
• InChIKey: LSOSEYNMNBUNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenoxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC Traditional name: 5-[3-(4-fluorophenoxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Database IDs

• PubChem SID: 164246331
• PubChem CID: 3697974

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9170578
• LogD (pH = 7.4): 3.710518
• Log P: 3.7404559
• Molar Refractivity: 99.1426 cm^3
• Polarizability: 37.771275 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds