5-(3-chloro-4-fluorophenoxymethyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}furan-2-carboxamide

• ChemBase ID: 222022
• Molecular Formular: C24H22ClFN2O6
• Molecular Mass: 488.8926832
• Monoisotopic Mass: 488.11504233
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1oc(cc1)COc1cc(c(cc1)F)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(o1)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C24H22ClFN2O6/c1-28-8-7-15-16(10-28)21(30-2)23-22(32-12-33-23)20(15)27-24(29)19-6-4-14(34-19)11-31-13-3-5-18(26)17(25)9-13/h3-6,9H,7-8,10-12H2,1-2H3,(H,27,29)
• InChIKey: XFVRPQBILJVNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-fluorophenoxymethyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}furan-2-carboxamide
• IUPAC Traditional name: 5-(3-chloro-4-fluorophenoxymethyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}furan-2-carboxamide

Database IDs

• PubChem SID: 164277932
• PubChem CID: 39377560

CALCULATED PROPERTIES

• Acid pKa: 8.922554
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5765393
• LogD (pH = 7.4): 3.7107167
• Log P: 3.8057742
• Molar Refractivity: 124.0393 cm^3
• Polarizability: 46.693108 Å^3
• Polar Surface Area: 82.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds