Acetic Acid → 4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

HRID 190911Notes

Reaction equation

HRID 190911 reaction equation
[C:30]([OH:31])(=[O:32])[CH3:33].[Cl:3][c:4]1[cH:5][c:6]2[c:7]([c:8]3[cH:9][n:10][nH:11][c:12]13)[CH2:13][N:14]([CH2:23][c:24]1[cH:25][cH:26][n:27][cH:28][cH:29]1)[C:15](=[O:22])[CH:16]([CH2:18][C:19](=[O:20])[OH:21])[CH2:17]2.[Cl:52][c:53]1[c:54]2[nH:55][n:56][cH:57][c:58]2[c:59]2[c:91]([cH:92]1)[CH2:90][CH:69]([CH2:70][C:71](=[O:72])[N:73]1[CH2:74][CH2:75][CH:76]([N:77]3[CH2:78][c:79]4[c:80]([cH:81][cH:82][cH:83][cH:84]4)[NH:85][C:86]3=[O:87])[CH2:88][CH2:89]1)[C:67](=[O:68])[N:61]([CH2:62][C:63]([CH3:64])([CH3:65])[CH3:66])[CH2:60]2.[ClH:1].[ClH:2].[F:34][c:35]1[cH:36][cH:37][cH:38][c:39]2[cH:40][c:41]([CH:46]3[CH2:47][CH2:48][NH:49][CH2:50][CH2:51]3)[c:42](=[O:45])[nH:43][c:44]12>>[Cl:3][c:4]1[cH:5][c:6]2[c:7]([c:8]3[cH:9][n:10][nH:11][c:12]13)[CH2:13][N:14]([CH2:23][c:24]1[cH:25][cH:26][n:27][cH:28][cH:29]1)[C:15](=[O:22])[CH:16]([CH2:18][C:19](=[O:21])[N:49]1[CH2:48][CH2:47][CH:46]([c:41]3[cH:40][c:39]4[cH:38][cH:37][cH:36][c:35]([F:34])[c:44]4[nH:43][c:42]3=[O:45])[CH2:51][CH2:50]1)[CH2:17]2

Participants

6

Reactant 5

HCID 176Acetic AcidHCID 313Hydrochloric Acid2×HCID 594243838-fluoro-3-piperidin-4-yl-1H-quinolin-2-oneHCID 672023842-[4-Chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acidHCID 688264784-Chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

Product 1

HCID 688263794-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

Sources & evidence

ORD record
ord-85bdd3d0f2c741e2aade79a4e64af27a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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