A1ELC
Summary
| Name: | 1-[(13~{S},15~{R})-4-bromanyl-15-(3-chloranyl-4-methoxy-phenyl)-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaen-12-yl]ethanone |
| Formula: | C23 H21 Br Cl N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 486.789 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(13~{S},15~{R})-4-bromanyl-15-(3-chloranyl-4-methoxy-phenyl)-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaen-12-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H21BrClN3O2/c1-12(29)28-8-7-18-22-20(28)11-19(13-3-6-21(30-2)16(25)9-13)27-23(22)15-10-14(24)4-5-17(15)26-18/h3-6,9-10,19-20,27H,7-8,11H2,1-2H3/t19-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | DECLLXLSNYPDHY-UXHICEINSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(Br)cc5c(N2)c34)C(C)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1Cl)[CH]2C[CH]3N(CCc4nc5ccc(Br)cc5c(N2)c34)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCc2c3c(c4cc(ccc4n2)Br)N[C@H](C[C@@H]31)c5ccc(c(c5)Cl)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCc2c3c(c4cc(ccc4n2)Br)NC(CC31)c5ccc(c(c5)Cl)OC |
