A1E6R
Summary
| Name: | (3~{S})-~{N}-(cyclopropylmethyl)-5-methyl-4-oxidanylidene-3-[[5-(phenylmethyl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxamide |
| Formula: | C25 H26 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 474.512 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-~{N}-(cyclopropylmethyl)-5-methyl-4-oxidanylidene-3-[[5-(phenylmethyl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26N6O4/c1-31-19-12-17(23(32)26-13-16-7-8-16)9-10-20(19)35-14-18(25(31)34)27-24(33)22-28-21(29-30-22)11-15-5-3-2-4-6-15/h2-6,9-10,12,16,18H,7-8,11,13-14H2,1H3,(H,26,32)(H,27,33)(H,28,29,30)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | WQWSZRUYTVBUNS-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H](COc2ccc(cc12)C(=O)NCC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH](COc2ccc(cc12)C(=O)NCC3CC3)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(=O)NCC5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C(=O)NCC5CC5 |
