QXI
Summary
| Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| Formula: | C27 H25 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 516.979 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[2-[(8~{S})-8-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxidanylidene-ethyl]-2,3-dihydrochromene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1c2nncn2CCN1C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C27H25ClN6O3/c1-17-25-32-30-16-33(25)9-10-34(17)24(35)13-27(8-11-37-23-7-6-19(28)12-21(23)27)26(36)31-22-15-29-14-18-4-2-3-5-20(18)22/h2-7,12,14-17H,8-11,13H2,1H3,(H,31,36)/t17-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | MQGPZHKWCMCBLI-SOKVYYICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N(CCn2cnnc12)C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56 |
| SMILES | CACTVS | 3.385 | C[CH]1N(CCn2cnnc12)C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1c2nncn2CCN1C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1c2nncn2CCN1C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
