(E)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
Formula:C22H19N2O4F
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C22H19N2O4F |
| Smiles | O=C(/C=C/c1ccco1)N(CN(C(C1C2CC=CC1)=O)C2=O)c(cc1)ccc1F |
| InChI | InChI=1S/C22H19FN2O4/c23-15-7-9-16(10-8-15)24(20(26)12-11-17-4-3-13-29-17)14-25-21(27)18-5-1-2-6-19(18)22(25)28/h1-4,7-13,18-19H,5-6,14H2 |
| InChIK | AWSGUSUKMWIDPG-UHFFFAOYSA-N |
| TotalMolweight | 394.401 |
| Molweight | 394.401 |
| MonoisotopicMass | 394.132886 |
| CLogP | 2.707 |
| CLogS | -4.79 |
| H Acceptors | 6 |
| TotalSurfaceArea | 295.19 |
| Relative PSA | 0.20438 |
| PolarSurfaceArea | 70.83 |
| Druglikeness | -0.58083 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | methanediamine |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amides | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
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