D4X
Summary
| Name: | (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one |
| Formula: | C17 H23 N O3 |
| Formal charge: | 0 |
| Formula weight: | 289.369 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | YKYWGEWGZHSEGR-GVXVVHGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)N2 |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)N2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)N2)O)O |
