A1IWG
Summary
| Name: | 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1-oxidanylidene-3~{H}-isoindole-5-carboxylic acid |
| Formula: | C14 H11 F N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 306.246 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1-oxidanylidene-3~{H}-isoindole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H11FN2O5/c15-9-4-7-6(3-8(9)14(21)22)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,21,22)(H,16,18,19)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | OBCYSDKGKQWABZ-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc2CN([C@H]3CCC(=O)NC3=O)C(=O)c2cc1F |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc2CN([CH]3CCC(=O)NC3=O)C(=O)c2cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c2c(cc(c1C(=O)O)F)C(=O)N(C2)[C@H]3CCC(=O)NC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c2c(cc(c1C(=O)O)F)C(=O)N(C2)C3CCC(=O)NC3=O |
