3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-fluorophenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 202768
• Molecular Formular: C29H32FNO5
• Molecular Mass: 493.5664832
• Monoisotopic Mass: 493.22645135
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(F)cc1)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Fc1ccc(cc1)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H32FNO5/c1-19-24-10-9-23(35-18-20-5-7-22(30)8-6-20)16-26(24)36-28(33)25(19)11-12-27(32)31-15-14-29(34)13-3-2-4-21(29)17-31/h5-10,16,21,34H,2-4,11-15,17-18H2,1H3/t21-,29-/m0/s1
• InChIKey: QMQOZGLKFHPECG-LGGPFLRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-fluorophenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164258678
• PubChem CID: 16400344

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.978434
• LogD (pH = 7.4): 3.9784384
• Log P: 3.9784386
• Molar Refractivity: 134.0646 cm^3
• Polarizability: 51.78984 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds