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

• ChemBase ID: 203723
• Molecular Formular: C30H33BrFNO5
• Molecular Mass: 586.4891232
• Monoisotopic Mass: 585.15261338
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)Br)F)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(c(c1)F)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H33BrFNO5/c1-18-23-8-10-26(37-17-20-6-7-22(31)15-25(20)32)19(2)28(23)38-29(35)24(18)9-11-27(34)33-14-13-30(36)12-4-3-5-21(30)16-33/h6-8,10,15,21,36H,3-5,9,11-14,16-17H2,1-2H3/t21-,30-/m0/s1
• InChIKey: WVNHDBSRDQBGLZ-JRPXNJEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259633
• PubChem CID: 16400890

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.260608
• LogD (pH = 7.4): 5.2606125
• Log P: 5.2606125
• Molar Refractivity: 146.7286 cm^3
• Polarizability: 56.351276 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