F4B
Summary
| Name: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile |
| Formula: | C21 H19 N5 O |
| Formal charge: | 0 |
| Formula weight: | 357.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+ |
| InChIKey | InChI | 1.03 | UUVPPNMLZDVPOR-QPJJXVBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N#C/C=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5 |
| SMILES | CACTVS | 3.385 | N#CC=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(oc1/C=C/C#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(oc1C=CC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4 |
