YAJ
Summary
| Name: | ~{N}-[(3~{R},5~{S})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)ethanamide |
| Formula: | C16 H21 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 319.356 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{R},5~{S})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H21N3O4/c1-19-7-11(6-12(19)8-20)17-15(21)5-10-2-3-14-13(4-10)18-16(22)9-23-14/h2-4,11-12,20H,5-9H2,1H3,(H,17,21)(H,18,22)/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | GLBAXWCHBKFKRM-NEPJUHHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3OCC(=O)Nc3c2 |
| SMILES | CACTVS | 3.385 | CN1C[CH](C[CH]1CO)NC(=O)Cc2ccc3OCC(=O)Nc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3c(c2)NC(=O)CO3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC(CC1CO)NC(=O)Cc2ccc3c(c2)NC(=O)CO3 |
