QMU
Summary
| Name: | Bretazenil |
| Synonyms: | ~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate |
| Formula: | C19 H20 Br N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 418.284 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | ~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | LWUDDYHYYNNIQI-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[CH]4c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N4[C@H]2CCC4)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N4C2CCC4)Br |
