666
Summary
| Name: | 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE |
| Synonyms: | (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE |
| Formula: | C24 H24 I N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 513.371 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one |
| OpenEye OEToolkits | 1.5.0 | (5R)-6-[4-[[2-[(3-iodophenyl)methyl]-3-oxo-1-cyclohexenyl]amino]phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1)Cc2cccc(I)c2)cc3)C(C)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2 |
| SMILES | CACTVS | 3.341 | C[CH]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I |
| InChI | InChI | 1.03 | InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | QNURTFDBHAQRSI-OAHLLOKOSA-N |
