1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea

Properties Image MNX_ID MNXM338824 reference chebi:122956 formula C25H28FN3O6 global charge 0 mol weight 485.512 InChIKey FIOSTBRHNPGFJR-USHXRURQSA-N InChI InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20+,22-,24-/m1/s1 SMILES O=C(NC1=CC=C(F)C=C1)NC1=CC2=C(C=C1)O[C@H]1[C@@H](CO)O[C@@H](CC(=O)N3CCOCC3)C[C@@H]21 MNX internals InChI (mnx) InChI=1/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20+,22-,24-/m1/s1 SMILES (mnx) [CH:1]1=[CH:3][C:16]([NH:27][C:25](=[N:28][C:17]2=[CH:11][C:19]3=[C:21]([CH:6]=[CH:5]2)[O:35][C@@H:24]2[C@H:20]3[CH2:12][C@H:18]([CH2:13][C:23]([N:29]3[CH2:7][CH2:9][O:33][CH2:10][CH2:8]3)=[O:31])[O:34][C@@H:22]2[CH2:14][OH:30])[OH:32])=[CH:4][CH:2]=[C:15]1[F:26]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0