YG1
Summary
| Name: | N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide |
| Formula: | C24 H23 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 401.458 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[2-(5-oxidanylpent-1-ynyl)phenyl]-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO |
| InChI | InChI | 1.03 | InChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29) |
| InChIKey | InChI | 1.03 | VVMOXIHBNMUNFJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO |
| SMILES | CACTVS | 3.385 | CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO |
