(15S,19S)-1,8-dibromo-17-pyridin-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
Formula:C23H14N2O2Br2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(15S,19S)-1,8-dibromo-17-pyridin-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is not a drug-like molecule.
| MolName | (15S,19S)-1,8-dibromo-17-pyridin-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione |
| MolecularFormula | C23H14N2O2Br2 |
| Smiles | O=C([C@H]([C@H](C(c1c2cccc1)(c1c3cccc1)Br)C1=O)C23Br)N1c1ncccc1 |
| InChI | InChI=1S/C23H14Br2N2O2/c24-22-13-7-1-2-8-14(13)23(25,16-10-4-3-9-15(16)22)19-18(22)20(28)27(21(19)29)17-11-5-6-12-26-17/h1-12,18-19H/t18-,19+,22?,23? |
| InChIK | OSXTTYFKPCUVMD-MGAZVUHYSA-N |
| TotalMolweight | 510.184 |
| Molweight | 510.184 |
| MonoisotopicMass | 507.9422 |
| CLogP | 3.9825 |
| CLogS | -9.28 |
| H Acceptors | 4 |
| TotalSurfaceArea | 279.92 |
| Relative PSA | 0.14504 |
| PolarSurfaceArea | 50.27 |
| Druglikeness | -1.1621 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.37931 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 14 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (15S,19S)-1,8-dibromo-17-pyridin-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione | 2 - (15S,19S)-1,8-dibromo-17-pyridin-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
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