IUPAC name
7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one
SMILES
O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
Compound class
Antipsychotic Agents; Dopamine Agonists; Adrenergic alpha-1 Receptor Antagonists; Serotonin Agents; Nervous System; Psycholeptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
As an adjunctive treatment of major depressive disorder (MDD) and for treatment of schizophrenia.
Common name
Brexpiprazole
IUPAC name
7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one
SMILES
O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
INCHI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
FORMULA
C25H27N3O2S
Common name
Brexpiprazole
IUPAC name
7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one
Molecular weight
433.566
clogP
5.822
clogS
-6.589
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
76.81
Number of Rings
5
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 |
| FDBF01185 | 1H-quinolin-2-one |
|
[nH]1c2c(ccc1=O)cccc2 | 0.0007 |
| FDBF04204 | 7-hydroxy-1H-quinolin-2-one |
|
O=c1[nH]c2cc(ccc2cc1)O | 0.0003 |
| FDBF04206 | 7-ethoxy-1H-quinolin-2-one |
|
CCOc1cc2[nH]c(=O)ccc2cc1 | 0.0003 |
