(1S,2R,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Formula:C18H16N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1S,2R,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1S,2R,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione |
| MolecularFormula | C18H16N2O4 |
| Smiles | O=C([C@H]1[C@H](CC2)C=C[C@H]2[C@H]1C1=O)N1/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C18H16N2O4/c21-17-15-11-2-3-12(5-4-11)16(15)18(22)20(17)19-8-10-1-6-13-14(7-10)24-9-23-13/h1-3,6-8,11-12,15-16H,4-5,9H2/t11-,12+,15-,16-/m1/s1 |
| InChIK | QGOQLNLJMZZGDZ-NOXHYTERSA-N |
| TotalMolweight | 324.335 |
| Molweight | 324.335 |
| MonoisotopicMass | 324.111008 |
| CLogP | 2.1919 |
| CLogS | -4.249 |
| H Acceptors | 6 |
| TotalSurfaceArea | 227.6 |
| Relative PSA | 0.26863 |
| PolarSurfaceArea | 68.2 |
| Druglikeness | 3.6984 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,2R,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione | 2 - (1S,2R,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
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