X3N
Summary
| Name: | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide |
| Formula: | C18 H19 F2 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 407.371 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc3OCCn2c1 |
| InChI | InChI | 1.06 | InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1 |
| InChIKey | InChI | 1.06 | SGEUNORSOZVTOL-CABZTGNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4[C@@H](COC4=O)C(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4C(COC4=O)C(F)F |
