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 |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00018 | propan-1-ol |
|
C(O)CC | 0.0330 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF01179 | 3,4-dihydro-1H-quinolin-2-one |
|
O=C1Nc2c(cccc2)CC1 | 0.0010 |
| FDBF02797 | 7-methoxy-3,4-dihydro-1H-quinolin-2-one |
|
COc1ccc2c(c1)NC(=O)CC2 | 0.0003 |
| FDBF02800 | 7-propoxy-3,4-dihydro-1H-quinolin-2-one |
|
C(COc1ccc2c(c1)NC(=O)CC2)C | 0.0003 |
