X3F
Summary
| Name: | 5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile |
| Formula: | C14 H17 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 259.304 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 5-(1,4-oxazepan-4-yl)-6-propanoyl-pyridine-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(=O)c1nc(C#N)ccc1N1CCCOCC1 |
| InChI | InChI | 1.06 | InChI=1S/C14H17N3O2/c1-2-13(18)14-12(5-4-11(10-15)16-14)17-6-3-8-19-9-7-17/h4-5H,2-3,6-9H2,1H3 |
| InChIKey | InChI | 1.06 | QAYKYSCIOWYYNH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)c1nc(ccc1N2CCCOCC2)C#N |
| SMILES | CACTVS | 3.385 | CCC(=O)c1nc(ccc1N2CCCOCC2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)c1c(ccc(n1)C#N)N2CCCOCC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)c1c(ccc(n1)C#N)N2CCCOCC2 |
