XH9
Summary
| Name: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile |
| Formula: | C19 H19 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 354.833 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H19ClN4O/c20-18-10-17(12-22-13-18)19(25)24-7-3-6-23(8-9-24)14-16-5-2-1-4-15(16)11-21/h1-2,4-5,10,12-13H,3,6-9,14H2 |
| InChIKey | InChI | 1.06 | VIHXPVLCTFBBEL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3C#N |
| SMILES | CACTVS | 3.385 | Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)C#N |
