A1JEK
Summary
| Name: | (3~{a}~{S},10~{a}~{R})-8-fluoranyl-4-methyl-2,3,3~{a},10~{a}-tetrahydro-1~{H}-pyrrolo[3,4-b][1,4]benzoxazepin-5-one |
| Formula: | C12 H13 F N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 236.242 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{S},10~{a}~{R})-8-fluoranyl-4-methyl-2,3,3~{a},10~{a}-tetrahydro-1~{H}-pyrrolo[3,4-b][1,4]benzoxazepin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H13FN2O2/c1-15-9-5-14-6-11(9)17-10-4-7(13)2-3-8(10)12(15)16/h2-4,9,11,14H,5-6H2,1H3/t9-,11+/m1/s1 |
| InChIKey | InChI | 1.06 | FRGCXURCNXZWQM-KOLCDFICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@H]2CNC[C@H]2Oc3cc(F)ccc3C1=O |
| SMILES | CACTVS | 3.385 | CN1[CH]2CNC[CH]2Oc3cc(F)ccc3C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@H]2CNC[C@H]2Oc3cc(ccc3C1=O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C2CNCC2Oc3cc(ccc3C1=O)F |
