A1IMJ
Summary
| Name: | 1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid |
| Synonyms: | 1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid |
| Formula: | C17 H17 Br F2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 447.228 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H17BrF2N2O5/c18-10-1-2-12-11(7-10)22(14(24)9-27-12)8-13(23)21-16(15(25)26)3-5-17(19,20)6-4-16/h1-2,7H,3-6,8-9H2,(H,21,23)(H,25,26) |
| InChIKey | InChI | 1.06 | YSUUSESRJZNQHW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23 |
| SMILES | CACTVS | 3.385 | OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O |
