A1E6Q
Summary
| Name: | methyl (3~{S})-5-methyl-4-oxidanylidene-3-[[3-(phenylmethyl)-1~{H}-1,2,4-triazol-5-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxylate |
| Formula: | C22 H21 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 435.433 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (3~{S})-5-methyl-4-oxidanylidene-3-[[3-(phenylmethyl)-1~{H}-1,2,4-triazol-5-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H21N5O5/c1-27-16-11-14(22(30)31-2)8-9-17(16)32-12-15(21(27)29)23-20(28)19-24-18(25-26-19)10-13-6-4-3-5-7-13/h3-9,11,15H,10,12H2,1-2H3,(H,23,28)(H,24,25,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | MDRLKSBWGRWFJM-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccc2OC[C@H](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N(C)c2c1 |
| SMILES | CACTVS | 3.385 | COC(=O)c1ccc2OC[CH](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N(C)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4)C(=O)OC |
