XY5
Summary
| Name: | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal |
| Formula: | C16 H16 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 296.324 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19- |
| InChIKey | InChI | 1.06 | IKRVZASJFAMVAN-VXPUYCOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1 |
| SMILES | CACTVS | 3.385 | Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC(=O)O |
