1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea (Q27224336)

CHEMBL3185154 (English)

1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea

12 October 2016

stereoisomer of

2 references

inferred from InChIKey

1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea

1 reference

1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea

1 reference

1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea

1 reference

chemical formula

C₃₁H₄₃FN₄O₄

1 reference

CHEMBL3185154 (English)

12 October 2016

canonical SMILES

CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC4CCCCC4)C(C)CO

1 reference

CHEMBL3185154 (English)

12 October 2016

isomeric SMILES

C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO

1 reference

CHEMBL3185154 (English)

InChI=1S/C31H43FN4O4/c1-21-17-36(22(2)20-37)30(38)16-24-15-27(34-31(39)33-26-11-9-25(32)10-12-26)13-14-28(24)40-29(21)19-35(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,37H,4-8,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,29-/m0/s1

12 October 2016

Identifiers

InChI

1 reference

CHEMBL3185154 (English)

VLABVJXETLVVIO-SYZUXVNWSA-N

12 October 2016

InChIKey

2 references

CHEMBL3185154 (English)

12 October 2016

stated in

ChEBI release 2020-09-01

1 reference

1-{(2R,3S)-2-{[(Cyclohexylmethyl)(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-3-(4-fluorophenyl)urea (English)

12 October 2016

2 references

CHEMBL3185154 (English)

matched by identifier from

12 October 2016

InChIKey

VLABVJXETLVVIO-SYZUXVNWSA-N

ChEBI ID

130596

mapping relation type

2 references

1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea (English)