Methanol → 5-(3,5-Bis-trifluoromethyl-benzylamino)-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid isopropyl ester

HRID 1575375Notes

Reaction equation

HRID 1575375 reaction equation
[BH4-:35].[CH3:39][OH:40].[CH3:41][CH:42]([CH3:43])[O-:44].[CH3:46][CH:47]([CH3:48])[O-:49].[CH3:50][CH:51]([CH3:52])[O-:53].[CH3:54][CH:55]([CH3:56])[O-:57].[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:15][cH:16][cH:17][cH:18]2)[C:10](=[O:14])[CH2:11][CH2:12][CH2:13]1.[F:19][C:20]([c:21]1[cH:22][c:23]([CH2:24][NH2:25])[cH:26][c:27]([C:29]([F:30])([F:31])[F:32])[cH:28]1)([F:33])[F:34].[Na+:36].[Na+:38].[OH-:37].[Ti+4:45]>>[CH:1]([CH3:2])([CH3:3])[O:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:15][cH:16][cH:17][cH:18]2)[CH:10]([NH:25][CH2:24][c:23]2[cH:22][c:21]([C:20]([F:19])([F:33])[F:34])[cH:28][c:27]([C:29]([F:30])([F:31])[F:32])[cH:26]2)[CH2:11][CH2:12][CH2:13]1

Participants

9

Reactant 8

HCID 887MethanolHCID 923Sodium ion2×HCID 961HydroxideHCID 28123BorohydrideHCID 114942Titanium cation (4+)HCID 5210993,5-Bis(trifluoromethyl)benzylamineHCID 3260420Isopropanolate4×HCID 68680367Isopropyl 5-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylate

Product 1

HCID 866160625-(3,5-Bis-trifluoromethyl-benzylamino)-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid isopropyl ester

Sources & evidence

ORD record
ord-07038aacac21436cbb7f41135f920fb3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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