Common name
7-methoxy-3,4-dihydro-1H-quinolin-2-one
IUPAC name
7-methoxy-3,4-dihydro-1H-quinolin-2-one
SMILES
COc1ccc2c(c1)NC(=O)CC2
Common name
7-methoxy-3,4-dihydro-1H-quinolin-2-one
IUPAC name
7-methoxy-3,4-dihydro-1H-quinolin-2-one
SMILES
COc1ccc2c(c1)NC(=O)CC2
INCHI
InChI=1S/C10H11NO2/c1-13-8-4-2-7-3-5-10(12)11-9(7)6-8/h2,4,6H,3,5H2,1H3,(H,11,12)
FORMULA
C10H11NO2
Common name
7-methoxy-3,4-dihydro-1H-quinolin-2-one
IUPAC name
7-methoxy-3,4-dihydro-1H-quinolin-2-one
Molecular weight
177.200
clogP
2.068
clogS
-2.839
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
38.33
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01082 | Aripiprazole |
|
Antipsychotic Agents; Adrenergic alpha-1 Receptor Antagonists; Nervous System; Psycholeptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Antiemetics Antagonists; | For the treatment of schizophrenia and related psychotic disorders. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bkt_ligand_2_40.mol2 | 2bkt | 0.864583 | -6.79 | c1(cc2c(cc1)CCCN2)OC | 12 |
| 1ove_ligand_frag_1.mol2 | 1ove | 0.791667 | -6.99 | N1C(=O)CCc2c1cccc2 | 11 |
| 4la7_ligand_frag_0.mol2 | 4la7 | 0.791667 | -6.83 | c12c(cccc1)CCC(=O)N2 | 11 |
| 4n3r_ligand_frag_3.mol2 | 4n3r | 0.783505 | -8.34 | c1cc2c(cc1)C(CC(=O)N2)(C)C | 13 |
| 4yad_ligand_frag_1.mol2 | 4yad | 0.783505 | -7.03 | c1cc2CCC(=O)N(c2cc1)C | 12 |
| 4la7_ligand_1_2.mol2 | 4la7 | 0.783505 | -6.96 | c12c(cccc1)CCC(=O)N2C | 12 |
104 ,
11
