QK9
Summary
| Name: | 5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene |
| Formula: | C13 H8 Br F2 N5 |
| Formal charge: | 0 |
| Formula weight: | 352.137 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2 |
| InChIKey | InChI | 1.06 | AFJRYPJIKHMNGL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24 |
| SMILES | CACTVS | 3.385 | FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc-2c(cc1Br)-c3ncnn3Cc4n2cnc4C(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc-2c(cc1Br)-c3ncnn3Cc4n2cnc4C(F)F |
