NN6
Summary
| Name: | ~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide |
| Formula: | C17 H14 F4 N4 O |
| Formal charge: | 0 |
| Formula weight: | 366.313 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(diaminomethylidene)-5-fluoro-8-(2,4,6-trifluorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[bis(azanyl)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N\C(N)=N/C(=O)N1CCc2c(C1)c(ccc2F)c1c(F)cc(F)cc1F |
| InChI | InChI | 1.03 | InChI=1S/C17H14F4N4O/c18-8-5-13(20)15(14(21)6-8)10-1-2-12(19)9-3-4-25(7-11(9)10)17(26)24-16(22)23/h1-2,5-6H,3-4,7H2,(H4,22,23,24,26) |
| InChIKey | InChI | 1.03 | YBJHLGWWZWMRCD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)c3c(F)cc(F)cc3F |
| SMILES | CACTVS | 3.385 | NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)c3c(F)cc(F)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1c3c(cc(cc3F)F)F)CN(CC2)C(=O)N=C(N)N)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1c3c(cc(cc3F)F)F)CN(CC2)C(=O)N=C(N)N)F |
