3-[2-(4-{4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]benzoyl}piperidin-1-yl)ethyl]-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 169123
• Molecular Formular: C35H39F2N5O3
• Molecular Mass: 615.7126664
• Monoisotopic Mass: 615.30209657
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)C(=O)c1c(cc(cc1)F)N1CCC(CC1)c1c2c(on1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc(c(c1)N1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C35H39F2N5O3/c1-22-27(35(44)42-14-3-2-4-32(42)38-22)13-17-40-15-9-24(10-16-40)34(43)28-7-5-25(36)20-30(28)41-18-11-23(12-19-41)33-29-8-6-26(37)21-31(29)45-39-33/h5-8,20-21,23-24H,2-4,9-19H2,1H3
• InChIKey: KFSXRPYSFQCHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-{4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]benzoyl}piperidin-1-yl)ethyl]-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(4-{4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]benzoyl}piperidin-1-yl)ethyl]-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[2-[4-{4-Fluoro-2-[4-(6-fluorobenzo[d]soxazol-3-yl)piperidin-1-yl]benzolyl]piperidin-1-yl]ethyl-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one; 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzolyl]piperidin-1-yl]ethyl-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one (Risperidone Impurity)

Database IDs

• CAS Number: 1329796-66-8
• PubChem SID: 162263255
• PubChem CID: 71316829

CALCULATED PROPERTIES

• Acid pKa: 16.660307
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2572107
• LogD (pH = 7.4): 4.0191374
• Log P: 4.7057166
• Molar Refractivity: 171.3932 cm^3
• Polarizability: 64.6855 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 143-146°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F591590

Risperidone (R525000) impurity.