1-{4-[3-(4-{6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl}piperidin-1-yl)propoxy]-3-methoxyphenyl}ethan-1-one

• ChemBase ID: 171526
• Molecular Formular: C36H39FN4O5
• Molecular Mass: 626.7170632
• Monoisotopic Mass: 626.29044859
• SMILES: c1c(cc2c(c1)c(no2)C1CCN(CC1)c1cc2c(cc1)c(no2)C1CCN(CC1)CCCOc1c(cc(cc1)C(=O)C)OC)F
• Canonical SMILES: COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)N1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C
• InChI: InChI=1S/C36H39FN4O5/c1-23(42)26-4-9-31(34(20-26)43-2)44-19-3-14-40-15-10-24(11-16-40)35-30-8-6-28(22-33(30)46-39-35)41-17-12-25(13-18-41)36-29-7-5-27(37)21-32(29)45-38-36/h4-9,20-22,24-25H,3,10-19H2,1-2H3
• InChIKey: RUNPLXZHXLMWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(4-{6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl}piperidin-1-yl)propoxy]-3-methoxyphenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(4-{6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl}piperidin-1-yl)propoxy]-3-methoxyphenyl}ethanone
• Synonyms: Iloperidone Dimer Impurity

Database IDs

• PubChem SID: 164227436
• PubChem CID: 69281430

CALCULATED PROPERTIES

• Acid pKa: 16.14218
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7165103
• LogD (pH = 7.4): 4.474332
• Log P: 5.113892
• Molar Refractivity: 175.2315 cm^3
• Polarizability: 68.0854 Å^3
• Polar Surface Area: 94.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I267220

Iloperidone Dimer is an impurity of Iloperidone (I267200).