09S
Summary
| Name: | 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane |
| Formula: | C12 H18 Br N3 O |
| Formal charge: | 0 |
| Formula weight: | 300.195 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane |
| OpenEye OEToolkits | 1.7.2 | 1-(6-bromanyl-5-ethoxy-pyridin-3-yl)-1,4-diazepane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ncc(cc1OCC)N2CCCNCC2 |
| InChI | InChI | 1.03 | InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3 |
| InChIKey | InChI | 1.03 | UGNNTIXQGYYUAP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOc1cc(cnc1Br)N2CCCNCC2 |
| SMILES | CACTVS | 3.370 | CCOc1cc(cnc1Br)N2CCCNCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCOc1cc(cnc1Br)N2CCCNCC2 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCOc1cc(cnc1Br)N2CCCNCC2 |
