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Iloperidone

CAT: 0127-BUP14032-05Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-BUP14032-05Size:1 g
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CAS Number
133454-47-4
Synonyms
HP 873
Purity
=98%
Smiles
FC=1C=C2C(C(=NO2)C3CCN(CCCOC4=C(OC)C=C(C(C)=O)C=C4)CC3)=CC1

Chemical Information

Iloperidone

Iloperidone is a member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a member of piperidines, an aromatic ether, an organofluorine compound, a tertiary amino compound, a member of 1,2-benzoxazoles, a methyl ketone, a monoamine and an aromatic ketone.

CAS Number133454-47-4
PubChem CID71360
IUPAC Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
Molecular FormulaC24H27FN2O4
Molecular Weight426.5
XLogP4.1
Topological Polar Surface Area64.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity586
SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
InChI
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKey
XMXHEBAFVSFQEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iloperidone
CAS: 133454-47-4
CID: 71360
Formula: C24H27FN2O4
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass426.19548551
Monoisotopic Mass426.19548551
Topological Polar Surface Area64.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity586
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5753318Iloperidone metabolite Hydroxy Iloperidone
A5399-5.1Iloperidone

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