Thionyl Chloride → 4-[3-(5-Cyclopropylaminomethyl-[1,2,3]triazol-1-yl)-phenyl]-7-ethoxy-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

반응식

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

참가 물질

반응물 3

HCID 24386Thionyl Chloride

HCID 69828Cyclopropylamine

HCID 18548850HCID 18548850, 화합물

생성물 1

HCID 185487164-[3-(5-Cyclopropylaminomethyl-[1,2,3]triazol-1-yl)-phenyl]-7-ethoxy-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

출처 및 근거

ORD 기록: ord-d46278d4a51e432ebbd69b24ee8a39d7
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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