(1S,3S,6S,7S,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
Formula:C22H19N2O4Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(1S,3S,6S,7S,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is a drug-like molecule.
| MolName | (1S,3S,6S,7S,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide |
| MolecularFormula | C22H19N2O4Br |
| Smiles | O=C([C@@H]([C@@H](C[C@@H]12)C[C@@H]2O2)[C@H]1C2=O)Nc1cccc(C(Nc(cc2)ccc2Br)=O)c1 |
| InChI | InChI=1S/C22H19BrN2O4/c23-13-4-6-14(7-5-13)24-20(26)11-2-1-3-15(8-11)25-21(27)18-12-9-16-17(10-12)29-22(28)19(16)18/h1-8,12,16-19H,9-10H2,(H,24,26)(H,25,27)/t12-,16-,17-,18-,19-/m0/s1 |
| InChIK | MZXNDSNXHPTWHJ-AFHVGVEQSA-N |
| TotalMolweight | 455.307 |
| Molweight | 455.307 |
| MonoisotopicMass | 454.052819 |
| CLogP | 3.0541 |
| CLogS | -5.483 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 287.34 |
| Relative PSA | 0.25071 |
| PolarSurfaceArea | 84.5 |
| Druglikeness | 0.85525 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 7 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,3S,6S,7S,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide | 2 - (1S,3S,6S,7S,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
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