QK3
Summary
| Name: | (4R)-6-chloro-4-{[2-(1H-imidazol-1-yl)acetamido]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| Formula: | C25 H22 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 475.927 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-6-chloro-4-{[2-(1H-imidazol-1-yl)acetamido]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-6-chloranyl-4-[(2-imidazol-1-ylethanoylamino)methyl]-~{N}-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc2OCCC(CNC(=O)Cn3ccnc3)(c2c1)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C25H22ClN5O3/c26-18-5-6-22-20(11-18)25(7-10-34-22,15-29-23(32)14-31-9-8-27-16-31)24(33)30-21-13-28-12-17-3-1-2-4-19(17)21/h1-6,8-9,11-13,16H,7,10,14-15H2,(H,29,32)(H,30,33)/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | BSTRMBRUYYSEKM-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2OCC[C@@](CNC(=O)Cn3ccnc3)(C(=O)Nc4cncc5ccccc45)c2c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc2OCC[C](CNC(=O)Cn3ccnc3)(C(=O)Nc4cncc5ccccc45)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5 |
