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

• ChemBase ID: 190349
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12C(C3c4c(c5c3cccc5)ccc(c4)C(=O)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2C2c3ccccc3c3c2cc(cc3)C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C27H25NO4/c1-15(29)16-8-9-19-18-6-4-5-7-20(18)24(21(19)12-16)25-23-17(10-11-28(25)2)13-22-26(27(23)30-3)32-14-31-22/h4-9,12-13,24-25H,10-11,14H2,1-3H3
• InChIKey: LQTAEKCRFQHJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246259
• PubChem CID: 3585255

CALCULATED PROPERTIES

• Acid pKa: 15.938535
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.756443
• LogD (pH = 7.4): 3.520573
• Log P: 4.2233987
• Molar Refractivity: 123.2258 cm^3
• Polarizability: 48.71343 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds