(3aR,5aR,9R,9aS,9bS)-2-(2,4-difluorophenyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
Formula:C18H15NO4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aR,5aR,9R,9aS,9bS)-2-(2,4-difluorophenyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is a drug-like molecule.
| MolName | (3aR,5aR,9R,9aS,9bS)-2-(2,4-difluorophenyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione |
| MolecularFormula | C18H15NO4F2 |
| Smiles | O[C@@H]([C@H]([C@@H]1C(N2c(ccc(F)c3)c3F)=O)[C@H]3CC[C@H]1C2=O)C=CC3=O |
| InChI | InChI=1S/C18H15F2NO4/c19-8-1-4-12(11(20)7-8)21-17(24)10-3-2-9-13(22)5-6-14(23)15(9)16(10)18(21)25/h1,4-7,9-10,14-16,23H,2-3H2/t9-,10+,14-,15-,16+/m1/s1 |
| InChIK | GYJMVHAXNRRPRN-DRAUORQLSA-N |
| TotalMolweight | 347.316 |
| Molweight | 347.316 |
| MonoisotopicMass | 347.096915 |
| CLogP | 1.2427 |
| CLogS | -3.847 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 231.88 |
| Relative PSA | 0.24051 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | 1.4746 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aR,5aR,9R,9aS,9bS)-2-(2,4-difluorophenyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aR,9R,9aS,9bS)-2-(2,4-difluorophenyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
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