Common name
7-chloro-1-ethyl-3H-1,4-benzodiazepin-2-one
IUPAC name
7-chloro-1-ethyl-3H-1,4-benzodiazepin-2-one
SMILES
CCN1c2c(cc(cc2)Cl)C=NCC1=O
Common name
7-chloro-1-ethyl-3H-1,4-benzodiazepin-2-one
IUPAC name
7-chloro-1-ethyl-3H-1,4-benzodiazepin-2-one
SMILES
CCN1c2c(cc(cc2)Cl)C=NCC1=O
INCHI
InChI=1S/C11H11ClN2O/c1-2-14-10-4-3-9(12)5-8(10)6-13-7-11(14)15/h3-6H,2,7H2,1H3
FORMULA
C11H11ClN2O
Common name
7-chloro-1-ethyl-3H-1,4-benzodiazepin-2-one
IUPAC name
7-chloro-1-ethyl-3H-1,4-benzodiazepin-2-one
Molecular weight
222.671
clogP
2.919
clogS
-3.228
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
32.67
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00555 | Flurazepam |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; GABA Modulators; Nervous System; Benzodiazepine Derivatives; Psycholeptics; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For short-term and intermittent use in patients with recurring insomnia and poor sleeping habits. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w12_ligand_1_1.mol2 | 1w12 | 0.878049 | -5.71 | C1C(=O)N(c2c(C=N1)cccc2)C | 13 |
| 1w12_ligand_frag_1.mol2 | 1w12 | 0.878049 | -5.62 | C1C(=O)Nc2c(C=N1)cccc2 | 12 |
| 1w12_ligand.mol2 | 1w12 | 0.506787 | -9.03 | N([C@@H]1C(=O)N(CC(=O)N[C@H](C=O)CCC[NH+]=C(N)N)c2c(C(=N1)c1ccccc1)cccc2)S(=O)(=O)Cc1ccccc1 | 44 |
| 3asx_ligand_4_19.mol2 | 3asx | 0.402985 | -6.66 | N(C(=O)CC)c1ccc(Cl)cc1CO | 14 |
| 3asx_ligand_4_1.mol2 | 3asx | 0.396947 | -6.69 | N(C(=O)C)(c1ccc(Cl)cc1CO)C | 14 |
| 3asx_ligand_3_7.mol2 | 3asx | 0.396947 | -6.60 | N(C(=O)C)c1ccc(Cl)cc1CO | 13 |
| 5c7c_ligand.mol2 | 5c7c | 0.3875 | -8.61 | C[C@@H]1C[N@H+](CC(=O)N2c3c(C(C)(C)C2)ccc(Cl)c3)CC[NH2+]1 | 23 |
| 3gk2_ligand_2_0.mol2 | 3gk2 | 0.384 | -6.16 | C1C[NH+](CCN1c1ccccc1C=N)C | 15 |
| 4fsl_ligand_1_2.mol2 | 4fsl | 0.373016 | -7.47 | C(=O)(Nc1c(cccc1C)Cl)C | 12 |
| 4fsl_ligand_2_4.mol2 | 4fsl | 0.372093 | -7.75 | Cc1cc(c(NC(=O)C)c(c1)Cl)C | 13 |
100 ,
11
