A1BU4
Summary
| Name: | 1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-2,2-dimethylpropan-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 | 14.52 | 1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-2,2-dimethylpropan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 2,2-dimethyl-1-[(1~{S},9~{S})-8-oxa-11-azatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-11-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(C)C(=O)N1CC2CC1c1ccccc1O2 |
| InChI | InChI | 1.06 | InChI=1S/C15H19NO2/c1-15(2,3)14(17)16-9-10-8-12(16)11-6-4-5-7-13(11)18-10/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1 |
| InChIKey | InChI | 1.06 | LZCKPUWPOIYQKP-JQWIXIFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)C(=O)N1C[CH]2C[CH]1c3ccccc3O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C(=O)N1CC2CC1c3ccccc3O2 |
