A1BU5
Summary
| Name: | (2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile |
| Formula: | C15 H15 F2 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 307.295 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},9~{S})-11-[3,3-bis(fluoranyl)-2,2-dimethyl-propanoyl]-8-oxa-4,11-diazatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-6-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)C(C)(C)C(=O)N1CC2CC1c1cncc(C#N)c1O2 |
| InChI | InChI | 1.06 | InChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1 |
| InChIKey | InChI | 1.06 | SZIVRWFIJWGRAP-ONGXEEELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3cncc(C#N)c3O2 |
| SMILES | CACTVS | 3.385 | CC(C)(C(F)F)C(=O)N1C[CH]2C[CH]1c3cncc(C#N)c3O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3cncc(c3O2)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(F)F)C(=O)N1CC2CC1c3cncc(c3O2)C#N |
