E7T
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
| Created: | 2016-04-27 |
| Last modified: | 2017-02-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 51 |
| Chiral Atom Count | 3 |
| Bond Count | 54 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | 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 |
| Molecular Weight | 454.39 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| 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 | OpenEye OEToolkits | 1.7.6 | CCC1CC(C(c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F)O |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL3962413 |
| PubChem | 58973277 |
| ChEMBL | CHEMBL3962413 |
