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

• ChemBase ID: 174281
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: C1CC(n2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)C(C)CCC2
• InChI: InChI=1S/C24H29FN4O2/c1-15-4-3-5-22-26-16(2)19(24(30)29(15)22)10-13-28-11-8-17(9-12-28)23-20-7-6-18(25)14-21(20)31-27-23/h6-7,14-15,17H,3-5,8-13H2,1-2H3
• InChIKey: OGYZXUJCZWNPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,6-dimethyl-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]ethyl}-2,6-dimethyl-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-2,6-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one; 6-Methyl Risperidone

Database IDs

• CAS Number: 1346602-28-5
• PubChem SID: 164230191
• PubChem CID: 71750574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.021177651
• LogD (pH = 7.4): 1.6657526
• Log P: 3.0441961
• Molar Refractivity: 118.968 cm^3
• Polarizability: 45.746857 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 163-165°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M326330

Risperidone (R525000) impurity.