EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:94944 - 1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea

ChEBI IDCHEBI:94944
ChEBI Name1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
Stars
DownloadsMolfile
FormulaC31H33Cl2F3N4O4
Net Charge0
Average Mass653.529
Monoisotopic Mass652.18310
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
InChIInChI=1S/C31H33Cl2F3N4O4/c1-18-14-40(19(2)17-41)29(42)23-5-4-6-26(38-30(43)37-22-10-8-21(9-11-22)31(34,35)36)28(23)44-27(18)16-39(3)15-20-7-12-24(32)25(33)13-20/h4-13,18-19,27,41H,14-17H2,1-3H3,(H2,37,38,43)/t18-,19+,27+/m0/s1
InChIKeyCGLNLVFPHXEQAP-DSNGTPCMSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:94944) is a ureas (CHEBI:47857)
Manual XrefsDatabases
LSM-6163LINCS