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

• ChemBase ID: 203370
• Molecular Formular: C30H34FNO5
• Molecular Mass: 507.5930632
• Monoisotopic Mass: 507.24210141
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(F)ccc1)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Fc1cccc(c1)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H34FNO5/c1-19-24-9-11-26(36-18-21-6-5-8-23(31)16-21)20(2)28(24)37-29(34)25(19)10-12-27(33)32-15-14-30(35)13-4-3-7-22(30)17-32/h5-6,8-9,11,16,22,35H,3-4,7,10,12-15,17-18H2,1-2H3/t22-,30-/m0/s1
• InChIKey: BJCKZMRETOTYJH-CHJDUVSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259280
• PubChem CID: 16400700

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4918556
• LogD (pH = 7.4): 4.49186
• Log P: 4.49186
• Molar Refractivity: 139.1058 cm^3
• Polarizability: 53.553276 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds