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

Properties Image MNX_ID MNXM338829 reference chebi:110367 formula C26H31FN4O5 global charge 0 mol weight 498.555 InChIKey PSOSBQVEQWFUAG-VUHNXCBZSA-N InChI InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m0/s1 SMILES CN1CCN(C(=O)C[C@@H]2C[C@@H]3C4=C(C=CC(NC(=O)NC5=CC=C(F)C=C5)=C4)O[C@@H]3[C@@H](CO)O2)CC1 MNX internals InChI (mnx) InChI=1/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m0/s1 SMILES (mnx) [CH3:1][N:30]1[CH2:8][CH2:10][N:31]([C:24]([CH2:14][C@@H:19]2[CH2:13][C@@H:21]3[C:20]4=[C:22]([CH:7]=[CH:6][C:18]([N:29]=[C:26]([NH:28][C:17]5=[CH:5][CH:3]=[C:16]([F:27])[CH:2]=[CH:4]5)[OH:34])=[CH:12]4)[O:36][C@@H:25]3[C@@H:23]([CH2:15][OH:32])[O:35]2)=[O:33])[CH2:11][CH2:9]1

Parent-child relations graph

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