(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C25H25N2O6F
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H25N2O6F |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c(cccc1)c1F)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C25H25FN2O6/c26-18-5-2-1-4-17(18)22-21(23(29)16-6-7-19-20(14-16)34-15-33-19)24(30)25(31)28(22)9-3-8-27-10-12-32-13-11-27/h1-2,4-7,14,22,29H,3,8-13,15H2/t22-/m1/s1 |
| InChIK | KGGXNXMRGCAMBD-JOCHJYFZSA-N |
| TotalMolweight | 468.48 |
| Molweight | 468.48 |
| MonoisotopicMass | 468.169666 |
| CLogP | 2.2745 |
| CLogS | -2.933 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 336.82 |
| Relative PSA | 0.22647 |
| PolarSurfaceArea | 88.54 |
| Druglikeness | -0.55682 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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