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133454-47-4 molecular structure
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1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one

ChemBase ID: 72705
Molecular Formular: C24H27FN2O4
Molecular Mass: 426.4805832
Monoisotopic Mass: 426.19548557
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(=O)C)OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)OC
Canonical SMILES:
COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C
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

Cite this record

CBID:72705 http://www.chembase.cn/molecule-72705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
IUPAC Traditional name
zomaril
iloperidone
Synonyms
Fanapta
Zomaril
Iloperidone(Fanapt)
1-[4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone
HP 873
Fanapt
Iloperidone
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
CAS Number
133454-47-4
MDL Number
MFCD00866688
PubChem SID
162037626
PubChem CID
71360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.14218  H Acceptors
H Donor LogD (pH = 5.5) 0.84725976 
LogD (pH = 7.4) 2.5979548  Log P 3.2213526 
Molar Refractivity 116.6455 cm3 Polarizability 45.462933 Å3
Polar Surface Area 64.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
118-120°C expand Show data source
Hydrophobicity(logP)
3.916 expand Show data source
Storage Condition
-20°C expand Show data source
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Target
Neurological Disease expand Show data source
Purity
95% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals TRC TRC
Selleck Chemicals - S1483 external link
Research Area: Schizophrenia
Biological Activity:
Iloperidone (Fanapt, Fanapta, Zomaril) is an atypical antipsychotic for the treatment of schizophrenia. Iloperidone is a monoamine directed towards acting upon and antagonizing specific neurotransmitters, particularly multiple dopamine and serotonin receptor subtypes. It is considered an ’atypical’ antipsychotic because of its display of serotonin receptor antagonism, similar to other atypical antipsychotics whereas the older typical antipsychotics are primarily dopamine antagonists. [1]
Toronto Research Chemicals - I267200 external link
Combined dopamine (D2) and serotonin (5HT2) receptor antagonist. Antipsychotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://en.wikipedia.org/wiki/Iloperidone
  • • Sainati, S.M., et al.: J. Clin. Pharmacol., 35, 713 (1995)
  • • Szewczak, M.R., et al.: J. Pharmacol. Exp. Ther., 274, 1404 (1995)
  • • Kongsamut, S., et al.: Eur. J. Pharmacol., 317, 417 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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