2-Amino-4-fluorobenzoate → Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-fluoro-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

반응식

[C:12]([CH3:13])(=[O:14])[N:15]([CH:16]1[c:17]2[c:18]([cH:29][c:30]([Br:33])[cH:31][cH:32]2)[N:19]([C:23](=[O:24])[O:25][CH:26]([CH3:27])[CH3:28])[CH2:20][CH2:21][CH2:22]1)[CH2:34][c:35]1[cH:36][c:37]([C:45]([F:46])([F:47])[F:48])[cH:38][c:39]([C:41]([F:42])([F:43])[F:44])[cH:40]1.[NH2:1][c:2]1[cH:3][c:4]([F:11])[cH:5][cH:6][c:7]1[C:8]([O-:9])=[O:10]>>[F:11][c:30]1[cH:29][c:18]2[c:17]([cH:32][cH:31]1)[CH:16]([N:15]([C:12]([CH3:13])=[O:14])[CH2:34][c:35]1[cH:36][c:37]([C:45]([F:46])([F:47])[F:48])[cH:38][c:39]([C:41]([F:42])([F:43])[F:44])[cH:40]1)[CH2:22][CH2:21][CH2:20][N:19]2[C:23](=[O:24])[O:25][CH:26]([CH3:27])[CH3:28]

참가 물질

반응물 2

HCID 69503792-Amino-4-fluorobenzoate

HCID 59003154Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-bromo-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

생성물 1

HCID 59003116Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-fluoro-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

출처 및 근거

ORD 기록: ord-892b30464adc4722a39c532aa3bea9e6
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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