(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H19N4O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H19N4O5F |
| Smiles | [O-][N+](c1cccc([C@@H](/C(/C2=O)=C(/c(cc3)ccc3F)\O)N(CCCn3cncc3)C2=O)c1)=O |
| InChI | InChI=1S/C23H19FN4O5/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(13-16)28(32)33)27(23(31)22(19)30)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,20,29H,2,10-11H2/t20-/m0/s1 |
| InChIK | MTFUSSQNXZJZPQ-FQEVSTJZSA-N |
| TotalMolweight | 450.425 |
| Molweight | 450.425 |
| MonoisotopicMass | 450.133949 |
| CLogP | 1.04 |
| CLogS | -2.607 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 326.11 |
| Relative PSA | 0.27902 |
| PolarSurfaceArea | 121.25 |
| Druglikeness | -4.2596 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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