LGB
Summary
| Name: | 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-met hylbenzonitrile |
| Synonyms: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM |
| Formula: | C15 H13 Cl F3 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 359.731 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile |
| OpenEye OEToolkits | 1.5.0 | 4-[[(1R,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methyl-benzonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#Cc3ccc(/N=C1\OC(C(F)(F)F)C2N1CCC2O)c(c3Cl)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1c(Cl)c(ccc1N=C2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N |
| SMILES | CACTVS | 3.341 | Cc1c(Cl)c(ccc1N=C2O[CH]([CH]3[CH](O)CCN23)C(F)(F)F)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(ccc(c1Cl)C#N)/N=C\2/N3CC[C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(ccc(c1Cl)C#N)N=C2N3CCC(C3C(O2)C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | KALFKWQLCWAXJO-RNSKTZJQSA-N |
