E7T
Summary
| Name: | 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one |
| Formula: | C22 H19 F5 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 454.39 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H19F5N2O3/c1-2-10-9-21(32,22(25,26)27)20(12-8-13(23)18(24)19(31)17(10)12)29-15-5-3-4-14-11(15)6-7-16(30)28-14/h3-8,10,20,29,31-32H,2,9H2,1H3,(H,28,30)/t10-,20+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | VZPLUSXTJULLCS-SYQZRHMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1C[C@@](O)([C@@H](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[CH]1C[C](O)([CH](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H]1C[C@@]([C@H](c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1CC(C(c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F)O |
