Hexane → 4-(5-Fluoro-2-methoxyphenyl)-1-(isoquinolin-1-ylamino)-4-methyl-2-(trifluoromethyl)pentan-2-ol

HRID 315012

Reaction equation

HRID 315012 reaction equation
[C:32]([O:33][CH2:34][CH3:35])(=[O:36])[CH3:37].[CH3:38][CH2:39][CH2:40][CH2:41][CH2:42][CH3:43].[F:1][c:2]1[cH:3][cH:4][c:5]([O:19][CH3:20])[c:6]([C:8]([CH2:9][C:10]2([C:13]([F:14])([F:15])[F:16])[O:11][CH2:12]2)([CH3:17])[CH3:18])[cH:7]1.[NH2:21][c:22]1[n:23][cH:24][cH:25][c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]12>>[F:1][c:2]1[cH:3][cH:4][c:5]([O:19][CH3:20])[c:6]([C:8]([CH2:9][C:10]([OH:11])([CH2:12][NH:21][c:22]2[n:23][cH:24][cH:25][c:26]3[cH:27][cH:28][cH:29][cH:30][c:31]23)[C:13]([F:14])([F:15])[F:16])([CH3:17])[CH3:18])[cH:7]1

Participants

5

Reactant 4

HCID 8058HexaneHCID 8857Ethyl AcetateHCID 737421-IsoquinolinamineHCID 160992392-[2-(5-Fluoro-2-methoxyphenyl)-2-methylpropyl]-2-trifluoromethyloxirane

Product 1

HCID 219488124-(5-Fluoro-2-methoxyphenyl)-1-(isoquinolin-1-ylamino)-4-methyl-2-(trifluoromethyl)pentan-2-ol

Sources & evidence

ORD record
ord-ac3024a25f314836ace6bba2069e1096
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Linked notes

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