1,1,1,5,5,5-hexafluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione

• ChemBase ID: 191658
• Molecular Formular: C17H15F6NO5
• Molecular Mass: 427.2951192
• Monoisotopic Mass: 427.08544191
• SMILES: c12C(C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C17H15F6NO5/c1-24-4-3-7-5-8-12(29-6-28-8)13(27-2)9(7)11(24)10(14(25)16(18,19)20)15(26)17(21,22)23/h5,10-11H,3-4,6H2,1-2H3
• InChIKey: SKNFOVSLASWEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione

Database IDs

• PubChem SID: 164247568
• PubChem CID: 3707402

CALCULATED PROPERTIES

• Acid pKa: 10.417898
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.68757
• LogD (pH = 7.4): 3.8503919
• Log P: 3.8534436
• Molar Refractivity: 86.0089 cm^3
• Polarizability: 31.979557 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds