Water → HCID 66830516, compound

HRID 2340906Notes

Reaction equation

HRID 2340906 reaction equation
[C:1]12([CH2:2][S:3]([OH:4])(=[O:5])=[O:6])[C:7]([CH3:8])([CH3:9])[CH:10]([CH2:11][CH2:12]1)[CH2:13][C:14]2=[O:15].[CH3:56][C:57]#[N:58].[CH:29]1([CH2:32][NH:33][C:34]([c:35]2[c:36]([NH:42][c:43]3[n:44][c:45]([Cl:50])[n:46][cH:47][c:48]3[Cl:49])[c:37]([F:41])[cH:38][cH:39][cH:40]2)=[O:51])[CH2:30][CH2:31]1.[CH:52]([OH:53])([CH3:54])[CH3:55].[NH2:16][c:17]1[cH:18][cH:19][c:20]2[c:21]([cH:28]1)[NH:22][C:23](=[O:27])[CH2:24][CH2:25][CH2:26]2.[OH2:59]>>[NH:16]([c:17]1[cH:18][cH:19][c:20]2[c:21]([cH:28]1)[NH:22][C:23](=[O:27])[CH2:24][CH2:25][CH2:26]2)[c:45]1[n:44][c:43]([NH:42][c:36]2[c:35]([C:34]([NH:33][CH2:32][CH:29]3[CH2:30][CH2:31]3)=[O:51])[cH:40][cH:39][cH:38][c:37]2[F:41])[c:48]([Cl:49])[cH:47][n:46]1

Participants

7

Reactant 6

HCID 962WaterHCID 3776IsopropanolHCID 6342AcetonitrileHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 46151688-Amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-oneHCID 86634066HCID 86634066, compound

Product 1

HCID 66830516HCID 66830516, compound

Sources & evidence

ORD record
ord-cf501614a9fa44c49b90ff042894e58e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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