Common name
(6S,7aR)-2-(4-chloro-2-fluorophenyl)-6-fluoro-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione
IUPAC name
(6S,7aR)-2-(4-chloro-2-fluorophenyl)-6-fluoro-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione
SMILES
c1(c(cc(cc1)Cl)F)N1C(=O)N2[C@H](C[C@@H](C2)F)C1=O
Common name
(6S,7aR)-2-(4-chloro-2-fluorophenyl)-6-fluoro-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione
IUPAC name
(6S,7aR)-2-(4-chloro-2-fluorophenyl)-6-fluoro-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione
SMILES
c1(c(cc(cc1)Cl)F)N1C(=O)N2[C@H](C[C@@H](C2)F)C1=O
INCHI
InChI=1S/C12H9ClF2N2O2/c13-6-1-2-9(8(15)3-6)17-11(18)10-4-7(14)5-16(10)12(17)19/h1-3,7,10H,4-5H2/t7-,10+/m0/s1
FORMULA
C12H9ClF2N2O2
Common name
(6S,7aR)-2-(4-chloro-2-fluorophenyl)-6-fluoro-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione
IUPAC name
(6S,7aR)-2-(4-chloro-2-fluorophenyl)-6-fluoro-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazole-1,3-dione
Molecular weight
286.662
clogP
1.895
clogS
-2.762
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total Polar
Surface Area
40.62
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02432 | profluazol |
|
Herbicide | Herbicide |
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ihq_ligand.mol2 | 2ihq | 0.578231 | -9.74 | c1c(c2c(cccc2)c(C#N)c1)N1C(=O)[C@@H]2[C@H](O)CCN2C1=O | 24 |
| 1ela_ligand_2_40.mol2 | 1ela | 0.576271 | -6.90 | C(=O)N1[C@@H](CCC1)C(=O)Nc1ccccc1 | 16 |
| 2nw4_ligand.mol2 | 2nw4 | 0.571429 | -9.08 | Clc1c(c(ccc1C#N)N1C(=O)N2[C@@H]([C@@H](CC2)O)C1=O)C | 22 |
| 1ela_ligand_3_80.mol2 | 1ela | 0.571429 | -7.15 | C(=O)(N1[C@@H](CCC1)C(=O)Nc1ccccc1)C | 17 |
| 3hl5_ligand_3_12.mol2 | 3hl5 | 0.571429 | -6.59 | O=C(N1CC[C@@H]([C@H]1C(=O)Nc1ccccc1)C)C | 18 |
| 3hl5_ligand_2_18.mol2 | 3hl5 | 0.571429 | -6.32 | O=CN1CC[C@@H]([C@H]1C(=O)Nc1ccccc1)C | 17 |
| 2vwo_ligand_3_6.mol2 | 2vwo | 0.563025 | -6.98 | c1(c(F)cccc1)NC(=O)C[N@@H+]1C[C@@H](CC1)F | 17 |
