3IF
Summary
| Name: | N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide |
| Formula: | C25 H23 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 441.482 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S})-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | QDIMLDKKJUQINI-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5 |
