3-{2-[4-(6-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: 177555
• Molecular Formular: C23H27FN4O2
• Molecular Mass: 410.4844832
• Monoisotopic Mass: 410.21180434
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCN(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)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-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-(6-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-(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-d4; Risperidone-d4

Database IDs

• CAS Number: 1020719-76-9
• PubChem SID: 164233465
• PubChem CID: 25230131

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43775237
• LogD (pH = 7.4): 1.2491776
• Log P: 2.6276212
• Molar Refractivity: 114.5492 cm^3
• Polarizability: 43.907574 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 158-160°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R525002

A deuterated version of Risperidone (R525000), a combined serotonin (5-HT2) and dopamine (D2) receptor antagonist.

REFERENCES

• Jannssen, P.A.J., et al.: J. Pharmacol. Exp. Ther., 244, 685 (1988)
• Gelders, Y.G., et al.: Pharmacopsychiatry, 23, 206 (1988)
• Green, B.: Curr. Med. Res. Opin., 16, 57 (2000)