N-[(1R)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]naphthalene-1-carboxamide
Formula:C24H22N3O2Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(1R)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]naphthalene-1-carboxamide is a drug-like molecule.
| MolName | N-[(1R)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]naphthalene-1-carboxamide |
| MolecularFormula | C24H22N3O2Cl3 |
| Smiles | O=C(c1cccc2ccccc12)N[C@@H](C(Cl)(Cl)Cl)N(C[C@H](C1)CN23)C[C@@H]1C3=CC=CC2=O |
| InChI | InChI=1S/C24H22Cl3N3O2/c25-24(26,27)23(28-22(32)19-8-3-6-16-5-1-2-7-18(16)19)29-12-15-11-17(14-29)20-9-4-10-21(31)30(20)13-15/h1-10,15,17,23H,11-14H2,(H,28,32)/t15-,17-,23-/m1/s1 |
| InChIK | ZZXJBZBDPBMFFJ-QDOIMOTRSA-N |
| TotalMolweight | 490.817 |
| Molweight | 490.817 |
| MonoisotopicMass | 489.077758 |
| CLogP | 4.4289 |
| CLogS | -5.307 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 335.34 |
| Relative PSA | 0.13312 |
| PolarSurfaceArea | 52.65 |
| Druglikeness | 4.0406 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(1R)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]naphthalene-1-carboxamide | 2 - N-[(1R)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]naphthalene-1-carboxamide
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