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

• ChemBase ID: 169086
• Molecular Formular: C34H42FN6O3+
• Molecular Mass: 601.7340832
• Monoisotopic Mass: 601.33024245
• SMILES: c1c(cc2c(c1)c(no2)C1CC[N+](CC1)(CCc1c(=O)n2c(nc1C)CCCC2)CCc1c(nc2n(c1=O)CCCC2)C)F
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CC[N+](CC1)(CCc1c(C)nc2n(c1=O)CCCC2)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C34H42FN6O3/c1-22-26(33(42)39-15-5-3-7-30(39)36-22)13-19-41(20-14-27-23(2)37-31-8-4-6-16-40(31)34(27)43)17-11-24(12-18-41)32-28-10-9-25(35)21-29(28)44-38-32/h9-10,21,24H,3-8,11-20H2,1-2H3/q+1
• InChIKey: ARVRJOTVAAUJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-fluoro-1,2-benzoxazol-3-yl)-1,1-bis(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium
• IUPAC Traditional name: 4-(6-fluoro-1,2-benzoxazol-3-yl)-1,1-bis(2-{2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium
• Synonyms: Risperidone Impurity; 6-Fluoro-3-[1-bis-[2-(methyl-6,7,8,9-tetrahydropyridol[1,2,a]pyrimidin-4-one-3-yl)ethyl]piperidinium]benzisoxazole (Risperidone Impurity)

Database IDs

• PubChem SID: 162263218
• PubChem CID: 46781606

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0244734
• LogD (pH = 7.4): -1.0244616
• Log P: -1.0244615
• Molar Refractivity: 180.6501 cm^3
• Polarizability: 64.34874 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F588410

A degradation product of Risperidone (R525000). A quaternary salt of Risperidone.