3-(4-fluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea (Q27166612)

MLS002474203 (English)

3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

9 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₃₃F₄N₅O₅

1 reference

MLS002474203 (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)C(=O)NC4=CC=C(C=C4)F)C(C)CO

1 reference

MLS002474203 (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)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO

1 reference

MLS002474203 (English)

InChI=1S/C31H33F4N5O5/c1-18-15-40(19(2)17-41)28(42)25-14-24(37-29(43)36-22-8-4-20(5-9-22)31(33,34)35)12-13-26(25)45-27(18)16-39(3)30(44)38-23-10-6-21(32)7-11-23/h4-14,18-19,27,41H,15-17H2,1-3H3,(H,38,44)(H2,36,37,43)/t18-,19-,27+/m1/s1

9 October 2016

Identifiers

InChI

1 reference

MLS002474203 (English)

RYXOQQNEEVIEQP-KFDHSVMUSA-N

9 October 2016

InChIKey

2 references

MLS002474203 (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-(4-Fluorophenyl)-1-{[(2R,3R)-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-8-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-2-yl]methyl}-1-methylurea (English)

9 October 2016

1 reference

MLS002474203 (English)

9 October 2016

ChEBI ID

94850

mapping relation type

1 reference

3-(4-fluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea (English)

9 October 2016

1 reference