A1ELJ
Summary
| Name: | (13~{S},15~{R})-15-(3-chloranyl-4-methoxy-phenyl)-12-ethanoyl-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaene-4-carbonitrile |
| Formula: | C24 H21 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 432.902 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (13~{S},15~{R})-15-(3-chloranyl-4-methoxy-phenyl)-12-ethanoyl-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaene-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H21ClN4O2/c1-13(30)29-8-7-19-23-21(29)11-20(15-4-6-22(31-2)17(25)10-15)28-24(23)16-9-14(12-26)3-5-18(16)27-19/h3-6,9-10,20-21,28H,7-8,11H2,1-2H3 |
| InChIKey | InChI | 1.06 | VSOPKJSLXHMYSQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(cc5c(N2)c34)C#N)C(C)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1Cl)[CH]2C[CH]3N(CCc4nc5ccc(cc5c(N2)c34)C#N)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCc2c3c(c4cc(ccc4n2)C#N)N[C@H](C[C@@H]31)c5ccc(c(c5)Cl)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCc2c3c(c4cc(ccc4n2)C#N)NC(CC31)c5ccc(c(c5)Cl)OC |
