Dichloromethane → 4-(7-Isopropyl-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-pyridine-2-carbonitrile

반응식

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

참가 물질

반응물 3

HCID 6344Dichloromethane

HCID 6422Trifluoroacetic acid

HCID 86588059{2-[3-(2-Cyano-pyridin-4-yl)-3-oxo-propionylamino]-4-isopropyl-phenyl}-carbamic acid tert.-butyl ester

생성물 1

HCID 222246094-(7-Isopropyl-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-pyridine-2-carbonitrile

출처 및 근거

ORD 기록: ord-407df5e9cbf5483e923064c0f0f49265
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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