A1BU6
Summary
| Name: | 1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-3,3-difluoro-2,2-dimethylpropan-1-one |
| Formula: | C15 H17 F2 N O2 |
| Formal charge: | 0 |
| Formula weight: | 281.298 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]-3,3-difluoro-2,2-dimethylpropan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 3,3-bis(fluoranyl)-2,2-dimethyl-1-[(1~{S},9~{S})-8-oxa-11-azatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)C(C)(C)C(=O)N1CC2CC1c1ccccc1O2 |
| InChI | InChI | 1.06 | InChI=1S/C15H17F2NO2/c1-15(2,13(16)17)14(19)18-8-9-7-11(18)10-5-3-4-6-12(10)20-9/h3-6,9,11,13H,7-8H2,1-2H3/t9-,11-/m0/s1 |
| InChIKey | InChI | 1.06 | ZVQGTLXCDJQCBC-ONGXEEELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2 |
| SMILES | CACTVS | 3.385 | CC(C)(C(F)F)C(=O)N1C[CH]2C[CH]1c3ccccc3O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(F)F)C(=O)N1CC2CC1c3ccccc3O2 |
