(4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C23H17N2O3F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H17N2O3F |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cnccc1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17FN2O3/c24-18-10-8-16(9-11-18)21(27)19-20(17-7-4-12-25-13-17)26(23(29)22(19)28)14-15-5-2-1-3-6-15/h1-13,20,27H,14H2/t20-/m1/s1 |
| InChIK | IZXNIVIHSCNYDI-HXUWFJFHSA-N |
| TotalMolweight | 388.397 |
| Molweight | 388.397 |
| MonoisotopicMass | 388.122321 |
| CLogP | 2.4571 |
| CLogS | -2.99 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 285.72 |
| Relative PSA | 0.18795 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -0.77504 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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