IUPAC name
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
SMILES
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O
Compound class
Antipsychotic Agents; Adrenergic alpha-1 Receptor Antagonists; Nervous System; Psycholeptics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
Treatment of acute schizophrenia.
Common name
Iloperidone
IUPAC name
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
SMILES
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)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
FORMULA
C24H27FN2O4
Common name
Iloperidone
IUPAC name
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
Molecular weight
426.481
clogP
5.081
clogS
-6.613
HBond Acceptor
6
HBond Donor
0
Total Polar Surface Area
64.8
Number of Rings
4
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00018 | propan-1-ol |
|
C(O)CC | 0.0330 |
| FDBF00477 | 2-methoxyphenol |
|
c1(c(cccc1)O)OC | 0.0079 |
| FDBF00481 | 1-ethoxy-2-methoxy-benzene |
|
C(C)Oc1c(cccc1)OC | 0.0027 |
| FDBF00666 | 1-propylpiperidine |
|
C(C)CN1CCCCC1 | 0.0041 |
| FDBF00670 | piperidine |
|
N1CCCCC1 | 0.0199 |
| FDBF01469 | 1-phenylethanone |
|
c1(ccccc1)C(=O)C | 0.0031 |
| FDBF01470 | 1-(4-hydroxyphenyl)ethanone |
|
c1(ccc(cc1)O)C(=O)C | 0.0007 |
| FDBF01474 | 1-(4-methoxyphenyl)ethanone |
|
COc1ccc(cc1)C(=O)C | 0.0010 |
| FDBF03271 | 1-(3-methoxyphenyl)ethanone |
|
O=C(C)c1cc(ccc1)OC | 0.0003 |
