QSX
Summary
| Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| Formula: | C27 H27 Cl N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.981 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxidanylidene-ethyl]-2,3-dihydrochromene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CC2CC1CN2C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C27H27ClN4O3/c1-31-15-20-11-19(31)16-32(20)25(33)12-27(8-9-35-24-7-6-18(28)10-22(24)27)26(34)30-23-14-29-13-17-4-2-3-5-21(17)23/h2-7,10,13-14,19-20H,8-9,11-12,15-16H2,1H3,(H,30,34)/t19-,20-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | QQWBTWVCIPHEIH-OSOCVKALSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56 |
| SMILES | CACTVS | 3.385 | CN1C[CH]2C[CH]1CN2C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC2CC1CN2C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
