3IU
Summary
| Name: | N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide |
| Formula: | C27 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 485.534 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S})-5-methyl-7-[2-(oxan-4-yl)ethynyl]-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/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | LIXYKOPHOIRESO-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)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#CC5CCOCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CCOCC5 |
