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

• ChemBase ID: 202911
• Molecular Formular: C28H29BrFNO5
• Molecular Mass: 558.4359632
• Monoisotopic Mass: 557.12131325
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)Br)F)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(c(c1)F)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C28H29BrFNO5/c1-17-22-8-7-21(35-16-18-5-6-20(29)12-24(18)30)13-25(22)36-27(33)23(17)14-26(32)31-11-10-28(34)9-3-2-4-19(28)15-31/h5-8,12-13,19,34H,2-4,9-11,14-16H2,1H3/t19-,28-/m0/s1
• InChIKey: AGSGWSIBIGWNAN-VKGTZQKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258821
• PubChem CID: 16400430

CALCULATED PROPERTIES

• Acid pKa: 14.286857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3026223
• LogD (pH = 7.4): 4.3026223
• Log P: 4.3026223
• Molar Refractivity: 137.0864 cm^3
• Polarizability: 52.769928 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds