IUPAC name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one
SMILES
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
Compound class
Antipsychotic Agents; Adrenergic alpha-1 Receptor Antagonists; Nervous System; Psycholeptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Antiemetics Antagonists;
Therapeutic area
For the treatment of schizophrenia and related psychotic disorders.
Common name
Aripiprazole
IUPAC name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one
SMILES
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
INCHI
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
FORMULA
C23H27Cl2N3O2
Common name
Aripiprazole
IUPAC name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one
Molecular weight
448.385
clogP
4.955
clogS
-7.027
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
44.81
Number of Rings
4
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00416 | butan-1-ol |
|
C(CC)CO | 0.0134 |
| FDBF02795 | 7-hydroxy-3,4-dihydro-1H-quinolin-2-one |
|
O=C1Nc2c(ccc(c2)O)CC1 | 0.0003 |
| FDBF02798 | 1-(2,3-dichlorophenyl)-4-methyl-piperazine |
|
CN1CCN(CC1)c2c(c(ccc2)Cl)Cl | 0.0007 |
| FDBF02799 | 7-ethoxy-3,4-dihydro-1H-quinolin-2-one |
|
CCOc1ccc2c(c1)NC(=O)CC2 | 0.0003 |
