3-{2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl](2H4)ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 169261
• Molecular Formular: C23H27FN4O2
• Molecular Mass: 410.4844832
• Monoisotopic Mass: 410.21180434
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(no2)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-14-17(24)5-6-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: YNIYHYADOBEXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl](^2H₄)ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl](^2H₄)ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl-d4]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 5-Fluoro Risperidone-d4

Database IDs

• PubChem SID: 162263393
• PubChem CID: 71316883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4205744
• LogD (pH = 7.4): 1.2746676
• Log P: 2.6276212
• Molar Refractivity: 114.5492 cm^3
• Polarizability: 43.90821 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595927

Labelled Risperidone (R525000) impurity.