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

• ChemBase ID: 203465
• Molecular Formular: C29H32FNO5
• Molecular Mass: 493.5664832
• Monoisotopic Mass: 493.22645135
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1c(F)cccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1F
• InChI: InChI=1S/C29H32FNO5/c1-18-22-10-11-25(35-17-20-7-3-4-9-24(20)30)19(2)27(22)36-28(33)23(18)15-26(32)31-14-13-29(34)12-6-5-8-21(29)16-31/h3-4,7,9-11,21,34H,5-6,8,12-17H2,1-2H3/t21-,29-/m0/s1
• InChIKey: GHANDKCGDDZFDT-LGGPFLRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259375
• PubChem CID: 16400755

CALCULATED PROPERTIES

• Acid pKa: 14.286412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0472913
• LogD (pH = 7.4): 4.0472913
• Log P: 4.0472913
• Molar Refractivity: 134.5048 cm^3
• Polarizability: 51.716137 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds