Marvin  07101209432D          

 31 34  0  0  0  0            999 V2000
    8.9399   -7.7316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927   -8.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337   -9.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867   -9.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018   -8.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -8.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910   -9.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600  -10.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9289   -9.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755   -8.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600  -10.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5467  -11.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5439  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571  -12.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9681  -12.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732  -11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2493  -13.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9627  -13.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788  -13.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3920  -13.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079  -13.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079  -12.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8212  -12.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5344  -12.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5344  -13.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8212  -13.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948  -12.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948  -11.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2504  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2532  -11.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9639  -12.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 26 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 29 24  1  0  0  0  0
 26 25  2  0  0  0  0
 28 27  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <ID>
CHEBI:65173

> <NAME>
iloperidone

> <DEFINITION>
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.

> <STAR>
3

> <SYNONYM>
4'-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone; 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone

> <IUPAC_NAME>
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone

> <INN>
iloperidonum; iloperidone; iloperidone; iloperidona

> <BRAND_NAME>
Zomaril; Fanapta; Fanapt

> <FORMULA>
C24H27FN2O4

> <MASS>
426.48060

> <MONOISOTOPIC_MASS>
426.19549

> <CHARGE>
0

> <SMILES>
COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O

> <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

> <CAS_REGISTRY_NUMBER>
133454-47-4

> <REAXYS_REGISTRY_NUMBER>
7233425

> <CHEMIDPLUS>
133454-47-4

> <KEGG_DRUG_ACCESSION>
D02666

> <LINCS_ACCESSION>
LSM-5598

> <WIKIPEDIA_ACCESSION>
Iloperidone

> <PUBMED_CITATION>
21289324; 21474903; 21600386; 22161738; 22217439; 22453868; 22465688; 22617084

$$$$