C3E
Summary
| Name: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide |
| Formula: | C24 H22 Cl N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 451.902 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | DAGMBGOOMHAGIF-RTLBZRNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(CC4)C#N |
| SMILES | CACTVS | 3.385 | Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OC/C=C/CO2)C(=O)NC4(CC4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCC=CCO2)C(=O)NC4(CC4)C#N |
