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Iloperidone

CAT: 0127-BUP14032-04Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14032-04Size:200 mg
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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
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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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