(1R,2R,6S,7S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C23H19N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1R,2R,6S,7S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2R,6S,7S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C23H19N2O3Br |
| Smiles | O=C([C@H]([C@H]1C=C[C@@H]2C1)[C@H]2C1=O)N1/N=C\c(cccc1)c1OCc(cc1)ccc1Br |
| InChI | InChI=1S/C23H19BrN2O3/c24-18-9-5-14(6-10-18)13-29-19-4-2-1-3-17(19)12-25-26-22(27)20-15-7-8-16(11-15)21(20)23(26)28/h1-10,12,15-16,20-21H,11,13H2/t15-,16-,20-,21+/m1/s1 |
| InChIK | ZAWPPHRWVHMZSZ-NBJYBMASSA-N |
| TotalMolweight | 451.319 |
| Molweight | 451.319 |
| MonoisotopicMass | 450.057904 |
| CLogP | 3.8118 |
| CLogS | -5.443 |
| H Acceptors | 5 |
| TotalSurfaceArea | 295.73 |
| Relative PSA | 0.17293 |
| PolarSurfaceArea | 58.97 |
| Druglikeness | 2.6728 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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1 - (1R,2R,6S,7S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - (1R,2R,6S,7S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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