A1H35
Summary
| Name: | [6-[[2,2-bis(fluoranyl)-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone |
| Formula: | C28 H32 B F2 N7 O |
| Formal charge: | 1 |
| Formula weight: | 531.408 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [6-[[2,2-bis(fluoranyl)-3-aza-1-azonia-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H32BF2N7O/c30-29(31)36-7-1-3-23(36)22(24-4-2-8-37(24)29)9-19-10-27(11-19)14-34(15-27)26(39)35-16-28(17-35)12-21(13-28)38-18-32-25(33-38)20-5-6-20/h1-4,7-8,18-21H,5-6,9-17H2/q+1 |
| InChIKey | InChI | 1.06 | PYTQGHQFGJMRKP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9)C6 |
| SMILES | CACTVS | 3.385 | F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9)C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(n2cccc2C(=C3[N+]1=CC=C3)CC4CC5(C4)CN(C5)C(=O)N6CC7(C6)CC(C7)n8cnc(n8)C9CC9)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(n2cccc2C(=C3[N+]1=CC=C3)CC4CC5(C4)CN(C5)C(=O)N6CC7(C6)CC(C7)n8cnc(n8)C9CC9)(F)F |
