Common name
1-acetyl-6-[(1S)-1,2,2,2-tetrafluoroethyl]quinazolin-2-one
IUPAC name
1-acetyl-6-[(1S)-1,2,2,2-tetrafluoroethyl]quinazolin-2-one
SMILES
[C@@H](F)(C(F)(F)F)c1ccc2n(C(=O)C)c(=O)ncc2c1
Common name
1-acetyl-6-[(1S)-1,2,2,2-tetrafluoroethyl]quinazolin-2-one
IUPAC name
1-acetyl-6-[(1S)-1,2,2,2-tetrafluoroethyl]quinazolin-2-one
SMILES
[C@@H](F)(C(F)(F)F)c1ccc2n(C(=O)C)c(=O)ncc2c1
INCHI
InChI=1S/C12H8F4N2O2/c1-6(19)18-9-3-2-7(10(13)12(14,15)16)4-8(9)5-17-11(18)20/h2-5,10H,1H3/t10-/m0/s1
FORMULA
C12H8F4N2O2
Common name
1-acetyl-6-[(1S)-1,2,2,2-tetrafluoroethyl]quinazolin-2-one
IUPAC name
1-acetyl-6-[(1S)-1,2,2,2-tetrafluoroethyl]quinazolin-2-one
Molecular weight
288.198
clogP
0.439
clogS
-3.078
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total Polar
Surface Area
46.5
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02346 | pyrifluquinazon |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bpm_ligand_2_2.mol2 | 2bpm | 0.39375 | -6.66 | N1(CC=NC1=O)c1ccc(CC)cc1 | 14 |
| 2hiw_ligand.mol2 | 2hiw | 0.372093 | -11.13 | O=C1N(C)c2nc(N)ncc2CN1c1c(C)ccc(c1)NC(=O)c1cc(ccc1)C(F)(F)F | 34 |
| 4bj9_ligand_2_0.mol2 | 4bj9 | 0.363636 | -7.80 | N(C(=O)C)c1cccc2c1C=NC2=O | 14 |
| 4tk5_ligand_2_0.mol2 | 4tk5 | 0.363636 | -7.75 | c1ccc(c2c1C(=O)N=C2)NC(=O)C | 14 |
| 3fmz_ligand.mol2 | 3fmz | 0.359116 | -10.67 | N1(CCC(CC1)c1c(cccc1)C(F)(F)F)C(=O)Nc1c(C(=O)O)cccc1 | 29 |
| 3efk_ligand_1_5.mol2 | 3efk | 0.347059 | -7.48 | [NH]1=CCC(=O)N([C@@H]1Nc1ccc(cc1)F)C | 16 |
| 4eki_ligand.mol2 | 4eki | 0.346667 | -11.59 | c1nc2c(c(n1)N)ccn2[C@@H]1O[C@H](C[N@@H+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O | 40 |
| 4ekg_ligand.mol2 | 4ekg | 0.344978 | -10.68 | c1nc2c(c(n1)N)ncn2[C@@H]1O[C@H](C[N@@H+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C)[C@@H](O)[C@H]1O | 38 |
| 1rt2_ligand_2_0.mol2 | 1rt2 | 0.340782 | -8.09 | C(C1=NC(=O)NC(=O)C1)c1ccccc1 | 15 |
101 ,
11
