H0A
Summary
| Name: | 1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one |
| Formula: | C15 H19 N O2 |
| Formal charge: | 0 |
| Formula weight: | 245.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 1-[(2~{S})-2-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)OC)C2N(CCC=CC2)C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C15H19NO2/c1-12(17)16-11-5-3-4-6-15(16)13-7-9-14(18-2)10-8-13/h3-4,7-10,15H,5-6,11H2,1-2H3/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | GDQRKUSTNBZDEQ-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@@H]2CC=CCCN2C(C)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[CH]2CC=CCCN2C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCC=CC[C@H]1c2ccc(cc2)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCC=CCC1c2ccc(cc2)OC |
