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

• ChemBase ID: 169084
• Molecular Formular: C24H29FN4O3
• Molecular Mass: 440.5104632
• Monoisotopic Mass: 440.22236903
• SMILES: C1CC(Cn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)OC
• Canonical SMILES: COC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F
• InChI: InChI=1S/C24H29FN4O3/c1-15-19(24(30)29-14-18(31-2)4-6-22(29)26-15)9-12-28-10-7-16(8-11-28)23-20-5-3-17(25)13-21(20)32-27-23/h3,5,13,16,18H,4,6-12,14H2,1-2H3
• InChIKey: DJOZJQFKYPYSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-methoxy-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]ethyl}-7-methoxy-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-7-methoxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 130049-83-1
• PubChem SID: 162263216
• PubChem CID: 18353640

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.86952573
• LogD (pH = 7.4): 0.8174005
• Log P: 2.195844
• Molar Refractivity: 120.6619 cm^3
• Polarizability: 46.45348 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - F588350

A derivative of Risperidone.