0VI
Summary
| Name: | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine |
| Formula: | C23 H27 Br F6 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 599.387 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27BrF6N5O2/c1-13-18(19-16(36-3)11-15(24)12-17(19)37-4)20-31-14(2)32-21(35(20)33-13)34(9-5-7-22(25,26)27)10-6-8-23(28,29)30/h11-12,18H,5-10H2,1-4H3/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | JTEILCBGDKXTJU-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(Br)cc(OC)c1[C@@H]2C(=N[n]3c2nc(C)nc3N(CCCC(F)(F)F)CCCC(F)(F)F)C |
| SMILES | CACTVS | 3.385 | COc1cc(Br)cc(OC)c1[CH]2C(=N[n]3c2nc(C)nc3N(CCCC(F)(F)F)CCCC(F)(F)F)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C2N(CCCC(F)(F)F)CCCC(F)(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C2N(CCCC(F)(F)F)CCCC(F)(F)F)C |
