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 (Q27166708)

CHEMBL2143681 (English)

9 October 2016

chemical formula

C₃₁H₃₃Cl₂F₃N₄O₄

1 reference

CHEMBL2143681 (English)

9 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1CN(C)CC4=CC(=C(C=C4)Cl)Cl)C(C)CO

1 reference

CHEMBL2143681 (English)

9 October 2016

isomeric SMILES

C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO

1 reference

CHEMBL2143681 (English)

InChI=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

9 October 2016

Identifiers

InChI

1 reference

CHEMBL2143681 (English)

CGLNLVFPHXEQAP-DSNGTPCMSA-N

9 October 2016

InChIKey

2 references

CHEMBL2143681 (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

1-{(2S,3S)-2-{[(3,4-Dichlorobenzyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}-3-[4-(trifluoromethyl)phenyl]urea (English)

9 October 2016

2 references

CHEMBL2143681 (English)

matched by identifier from

9 October 2016

InChIKey

CGLNLVFPHXEQAP-DSNGTPCMSA-N

ChEBI ID

94944

mapping relation type

2 references

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 (English)