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

• ChemBase ID: 177558
• Molecular Formular: C23H27FN4O3
• Molecular Mass: 426.4838832
• Monoisotopic Mass: 426.20671896
• SMILES: C1CCn2c(C1)[n+](c(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)[O-]
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)[n+]([O-])c2n(c1=O)CCCC2
• InChI: InChI=1S/C23H27FN4O3/c1-15-18(23(29)27-10-3-2-4-21(27)28(15)30)9-13-26-11-7-16(8-12-26)22-19-6-5-17(24)14-20(19)31-25-22/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: KDVKWCIHWLGWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium-1-olate
• IUPAC Traditional name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium-1-olate
• Synonyms: 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one N-Oxide; Risperidone Pyrimidinone-N-oxide(Risperidone impurity)

Database IDs

• PubChem SID: 164233468
• PubChem CID: 56833719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.70749587
• LogD (pH = 7.4): 1.0007583
• Log P: 2.3108613
• Molar Refractivity: 118.0063 cm^3
• Polarizability: 44.410625 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R525020

Risperidone (R525000) impurity.