JGP
Summary
| Name: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone |
| Formula: | C14 H17 N O3 |
| Formal charge: | 0 |
| Formula weight: | 247.29 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone |
| OpenEye OEToolkits | 2.0.6 | azepan-1-yl(1,3-benzodioxol-5-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1N(CCCCC1)C(c3ccc2OCOc2c3)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2 |
| InChIKey | InChI | 1.03 | ABPXISKFLMGPJG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(N1CCCCCC1)c2ccc3OCOc3c2 |
| SMILES | CACTVS | 3.385 | O=C(N1CCCCCC1)c2ccc3OCOc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1C(=O)N3CCCCCC3)OCO2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1C(=O)N3CCCCCC3)OCO2 |
