CJG
Summary
| Name: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one |
| Formula: | C22 H21 Cl2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 446.326 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one |
| OpenEye OEToolkits | 2.0.6 | 5,8-bis(chloranyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O)C)Cl)c4c(noc4C)C)Cl |
| InChI | InChI | 1.03 | InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28) |
| InChIKey | InChI | 1.03 | PDKDOPJQPKXNCT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C |
| SMILES | CACTVS | 3.385 | CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(on1)C)c2cc(c3c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(on1)C)c2cc(c3c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl |
