X3R
Summary
| Name: | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide |
| Formula: | C20 H20 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 451.399 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-cyclopropyl-2-[[2-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3OCCn2c1 |
| InChI | InChI | 1.06 | InChI=1S/C20H20F3N5O4/c21-20(22,23)14-9-32-19(30)28(14)15-8-27-5-6-31-13-7-11(3-4-12(13)18(27)26-15)25-16(17(24)29)10-1-2-10/h3-4,7-8,10,14,16,25H,1-2,5-6,9H2,(H2,24,29)/t14-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | NZDUMFRYZCPIIG-HOCLYGCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)(F)F)c1)C5CC5 |
| SMILES | CACTVS | 3.385 | NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2nc(c4)N5[C@@H](COC5=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc-2c(cc1NC(C3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F)(F)F |
