XY5
Summary
| Name: | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal |
| Formula: | C16 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 280.324 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H16N4O/c17-13-5-3-11-1-2-12-4-6-14(18-7-8-21)10-16(12)20-19-15(11)9-13/h3-6,8-10,18H,1-2,7,17H2/b20-19- |
| InChIKey | InChI | 1.03 | QMINFOYLYNYKDN-VXPUYCOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc2CCc3ccc(NCC=O)cc3N=Nc2c1 |
| SMILES | CACTVS | 3.385 | Nc1ccc2CCc3ccc(NCC=O)cc3N=Nc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC=O |
