3I5
Summary
| Name: | (3~{S},8~{a}~{S})-3-[(5-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| Formula: | C16 H16 F N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 301.316 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},8~{a}~{S})-3-[(5-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H16FN3O2/c17-10-3-4-12-11(7-10)9(8-18-12)6-13-16(22)20-5-1-2-14(20)15(21)19-13/h3-4,7-8,13-14,18H,1-2,5-6H2,(H,19,21)/t13-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | QHFFEBFSFYNLNZ-KBPBESRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c2c1 |
| SMILES | CACTVS | 3.385 | Fc1ccc2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3 |
