(1R,2R,6S,7S,8S,10R)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
Formula:C25H21N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1R,2R,6S,7S,8S,10R)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2R,6S,7S,8S,10R)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione |
| MolecularFormula | C25H21N2O3Cl |
| Smiles | O=C([C@H]1[C@H]([C@@H]2[C@H]3C2)C=C[C@H]3[C@H]1C1=O)N1/N=C\c(cc1)ccc1OCc(cccc1)c1Cl |
| InChI | InChI=1S/C25H21ClN2O3/c26-21-4-2-1-3-15(21)13-31-16-7-5-14(6-8-16)12-27-28-24(29)22-17-9-10-18(20-11-19(17)20)23(22)25(28)30/h1-10,12,17-20,22-23H,11,13H2/t17-,18+,19-,20-,22+,23-/m1/s1 |
| InChIK | COQFUICHZXAQKY-XWOVPUAZSA-N |
| TotalMolweight | 432.906 |
| Molweight | 432.906 |
| MonoisotopicMass | 432.12407 |
| CLogP | 3.938 |
| CLogS | -5.751 |
| H Acceptors | 5 |
| TotalSurfaceArea | 304.02 |
| Relative PSA | 0.16821 |
| PolarSurfaceArea | 58.97 |
| Druglikeness | 4.7357 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 9 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,2R,6S,7S,8S,10R)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione | 2 - (1R,2R,6S,7S,8S,10R)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
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