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

• ChemBase ID: 171276
• Molecular Formular: C23H27FN4O3
• Molecular Mass: 426.4838832
• Monoisotopic Mass: 426.20671896
• SMILES: C1CC(Cn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)O
• Canonical SMILES: OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F
• InChI: InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3
• InChIKey: ABWPQNZPAOAQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl](^2H₄)ethyl}-7-hydroxy-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}-7-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: -[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl-d4]-6,7,8,9-tetrahydro-7-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; R 79242-d4; 7-Hydroxy Risperidone-d4

Database IDs

• CAS Number: 1215454-04-8
• PubChem SID: 164227186
• PubChem CID: 45359100

CALCULATED PROPERTIES

• Acid pKa: 14.836466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5126507
• LogD (pH = 7.4): 0.17427404
• Log P: 1.5527174
• Molar Refractivity: 115.9107 cm^3
• Polarizability: 44.54549 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H953347

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

REFERENCES

• Meuldermans, W., et al.: Drug Metab. Dispos., 22, 129 (1994)