Dichloromethane → 7-Azetidin-1-yl-4-[3-(3-methyl-isoxazol-5-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

반응식

[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:22][C:23]([CH2:24][C:25](=[O:5])[c:27]2[cH:28][c:29](-[c:33]3[cH:34][c:35]([CH3:38])[n:36][o:37]3)[cH:30][cH:31][cH:32]2)=[O:39])[cH:10][c:11]([C:18]([F:19])([F:20])[F:21])[c:12]([N:14]2[CH2:15][CH2:16][CH2:17]2)[cH:13]1)([CH3:6])([CH3:26])[CH3:40].[Cl:48][CH2:49][Cl:50].[F:41][C:42]([F:43])([F:44])[C:45]([OH:46])=[O:47]>>[N:7]1=[C:25]([c:27]2[cH:28][c:29](-[c:33]3[cH:34][c:35]([CH3:38])[n:36][o:37]3)[cH:30][cH:31][cH:32]2)[CH2:24][C:23](=[O:39])[NH:22][c:9]2[c:8]1[cH:13][c:12]([N:14]1[CH2:15][CH2:16][CH2:17]1)[c:11]([C:18]([F:19])([F:20])[F:21])[cH:10]2

참가 물질

반응물 3

HCID 6344Dichloromethane

HCID 6422Trifluoroacetic acid

HCID 86586845HCID 86586845, 화합물

생성물 1

HCID 186131297-Azetidin-1-yl-4-[3-(3-methyl-isoxazol-5-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

출처 및 근거

ORD 기록: ord-481fd107c3cb4156a75a0c2667629429
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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