1-(4-fluorophenyl)-8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinolin-1-ol

• ChemBase ID: 214298
• Molecular Formular: C20H22FNO3
• Molecular Mass: 343.3919832
• Monoisotopic Mass: 343.15837179
• SMILES: c12C3C(CCN3CCc1cc(c(c2)OC)OC)(c1ccc(cc1)F)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2C(O)(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3/c1-24-17-11-13-7-9-22-10-8-20(23,14-3-5-15(21)6-4-14)19(22)16(13)12-18(17)25-2/h3-6,11-12,19,23H,7-10H2,1-2H3
• InChIKey: CHVNLMGGTMLHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinolin-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-8,9-dimethoxy-2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinolin-1-ol

Database IDs

• PubChem SID: 164270208
• PubChem CID: 4869797

CALCULATED PROPERTIES

• Acid pKa: 13.35541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4283109
• LogD (pH = 7.4): 1.1866518
• Log P: 2.7479992
• Molar Refractivity: 94.0844 cm^3
• Polarizability: 36.26777 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds