(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C23H22N2O4BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H22N2O4BrF |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c(cc1)ccc1F)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H22BrFN2O4/c24-17-5-1-16(2-6-17)21(28)19-20(15-3-7-18(25)8-4-15)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,28H,9-14H2/t20-/m0/s1 |
| InChIK | KGAJIZBXDFMING-FQEVSTJZSA-N |
| TotalMolweight | 489.34 |
| Molweight | 489.34 |
| MonoisotopicMass | 488.074697 |
| CLogP | 2.4339 |
| CLogS | -2.786 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 321.43 |
| Relative PSA | 0.17509 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | -2.3586 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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