(4E,5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H16N2O3BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H16N2O3BrF |
| Smiles | O/C(/c(cc1)ccc1F)=C(\[C@H](c1cccc(Br)c1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H16BrFN2O3/c24-17-5-1-4-16(11-17)20-19(21(28)15-6-8-18(25)9-7-15)22(29)23(30)27(20)13-14-3-2-10-26-12-14/h1-12,20,28H,13H2/t20-/m0/s1 |
| InChIK | OHJGTPPZJWZUFE-FQEVSTJZSA-N |
| TotalMolweight | 467.293 |
| Molweight | 467.293 |
| MonoisotopicMass | 466.032832 |
| CLogP | 3.1823 |
| CLogS | -3.824 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.35 |
| Relative PSA | 0.17644 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -2.565 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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