A1ICJ
Tecovirimat
| Created: | 2024-06-03 |
| Last modified: | 2025-03-12 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 42 |
| Chiral Atom Count | 6 |
| Bond Count | 46 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | Tecovirimat |
| Synonyms | ~{N}-[(1~{R},2~{R},6~{S},7~{S},8~{S},10~{R})-3,5-bis(oxidanylidene)-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(1~{R},2~{R},6~{S},7~{S},8~{S},10~{R})-3,5-bis(oxidanylidene)-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide |
| Formula | C19 H15 F3 N2 O3 |
| Molecular Weight | 376.329 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)C(=O)NN2C(=O)[CH]3[CH]4C=C[CH]([CH]5C[CH]45)[CH]3C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NN2C(=O)C3C4C=CC(C3C2=O)C5C4C5)C(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@H]4C5)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25) |
| InChIKey | InChI | 1.06 | CSKDFZIMJXRJGH-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 16124688 |
| ChEMBL | CHEMBL1257073 |
