Acetic Acid → N-cyclohexyl-N-(2-(2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)ethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)phenethoxy)propanamide

HRID 674224Notes

Reaction equation

HRID 674224 reaction equation
[C:61](=[O:62])([OH:63])[O-:64].[C:66]([O:67][BH-:68]([O:69][C:70](=[O:71])[CH3:72])[O:73][C:74](=[O:75])[CH3:76])(=[O:77])[CH3:78].[CH3:85][C:86](=[O:87])[OH:88].[CH3:89][N:90]1[CH2:91][CH2:92][CH2:93][C:94]1=[O:95].[CH:13]1([N:19]([C:20]([CH2:21][CH2:22][O:23][CH2:24][CH2:25][c:26]2[cH:27][c:28](-[c:32]3[cH:33][n:34][n:35]([CH3:37])[cH:36]3)[cH:29][cH:30][cH:31]2)=[O:38])[CH2:39][CH:40]([O:41][CH3:42])[O:43][CH3:44])[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]1.[ClH:45].[NH2:46][CH2:47][CH2:48][c:49]1[cH:50][cH:51][c:52]([OH:60])[c:53]2[c:54]1[O:55][CH2:56][C:57](=[O:59])[NH:58]2.[Na+:65].[Na+:79].[O:80]1[CH2:81][CH2:82][CH2:83][CH2:84]1.[OH2:1].[OH2:96].[c:2]1([CH3:3])[cH:4][cH:5][c:6]([S:7]([OH:8])(=[O:9])=[O:10])[cH:11][cH:12]1>>[CH:13]1([N:19]([C:20]([CH2:21][CH2:22][O:23][CH2:24][CH2:25][c:26]2[cH:27][c:28](-[c:32]3[cH:33][n:34][n:35]([CH3:37])[cH:36]3)[cH:29][cH:30][cH:31]2)=[O:38])[CH2:39][CH2:40][NH:46][CH2:47][CH2:48][c:49]2[cH:50][cH:51][c:52]([OH:60])[c:53]3[c:54]2[O:55][CH2:56][C:57](=[O:59])[NH:58]3)[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]1

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 962Water2×HCID 6101p-Toluenesulfonic acidHCID 8028TetrahydrofuranHCID 13387N-methyl-2-pyrrolidoneHCID 2724942TriacetoxyborohydrideHCID 249585358-(2-aminoethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-oneHCID 59290438N-Cyclohexyl-N-(2,2-dimethoxyethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)phenethoxy)propanamide

Product 1

HCID 53245747N-cyclohexyl-N-(2-(2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)ethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)phenethoxy)propanamide

Sources & evidence

ORD record
ord-f4c86992f0d742b6bcc1ea87979002b2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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