1-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 200215
• Molecular Formular: C27H28FNO5
• Molecular Mass: 465.5133232
• Monoisotopic Mass: 465.19515122
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)c1ccc(cc1)F
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2Cc1ccc(c(c1)OC)OC)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H28FNO5/c1-31-23-10-5-17(14-24(23)32-2)13-22-21-16-26(34-4)25(33-3)15-19(21)11-12-29(22)27(30)18-6-8-20(28)9-7-18/h5-10,14-16,22H,11-13H2,1-4H3
• InChIKey: RLNQRJPCJNTIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164256125
• PubChem CID: 3308084

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6205177
• LogD (pH = 7.4): 4.620518
• Log P: 4.620518
• Molar Refractivity: 127.959 cm^3
• Polarizability: 48.72115 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds