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

• ChemBase ID: 203628
• Molecular Formular: C29H31ClFNO5
• Molecular Mass: 528.0115432
• Monoisotopic Mass: 527.187479
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)F)Cl)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H31ClFNO5/c1-18-23-8-7-22(36-17-19-5-6-21(31)14-25(19)30)15-26(23)37-28(34)24(18)9-10-27(33)32-13-12-29(35)11-3-2-4-20(29)16-32/h5-8,14-15,20,35H,2-4,9-13,16-17H2,1H3/t20-,29-/m0/s1
• InChIKey: VNBPNXWXVHZMKC-WRONEBCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259538
• PubChem CID: 16400834

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5824785
• LogD (pH = 7.4): 4.5824833
• Log P: 4.5824833
• Molar Refractivity: 138.8694 cm^3
• Polarizability: 53.69904 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