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

• ChemBase ID: 169124
• Molecular Formular: C35H40F2N6O3
• Molecular Mass: 630.7273064
• Monoisotopic Mass: 630.31299561
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)/C(=N\O)/c1ccc(cc1N1CCC(CC1)c1c2c(on1)cc(cc2)F)F)C
• Canonical SMILES: O/N=C(/c1ccc(cc1N1CCC(CC1)c1noc2c1ccc(c2)F)F)\C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C35H40F2N6O3/c1-22-27(35(44)43-14-3-2-4-32(43)38-22)13-17-41-15-9-23(10-16-41)33(39-45)28-7-5-25(36)20-30(28)42-18-11-24(12-19-42)34-29-8-6-26(37)21-31(29)46-40-34/h5-8,20-21,23-24,45H,2-4,9-19H2,1H3/b39-33+
• InChIKey: GQIQUGILXGRQGO-YQOUJOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(1E)-{4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl}(hydroxyimino)methyl]piperidin-1-yl}ethyl)-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-{4-[(1E)-{4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl}(hydroxyimino)methyl]piperidin-1-yl}ethyl)-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: Risperidone Impurity; 3-[2-[4-[(Z)-(4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)phenyl](hydroxyimino)methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one(Risperidone Impurity)

Database IDs

• CAS Number: 1346606-24-3
• PubChem SID: 162263256
• PubChem CID: 71316830

CALCULATED PROPERTIES

• Acid pKa: 7.9959774
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6875533
• LogD (pH = 7.4): 3.3151014
• Log P: 3.7318404
• Molar Refractivity: 175.2149 cm^3
• Polarizability: 66.04482 Å^3
• Polar Surface Area: 97.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: >170°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F591595

Risperidone (R525000) impurity.