4-[[(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester (Q27217148)

BRD-K07276035-001-01-1 (English)

4-[[(6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester

11 October 2016

stereoisomer of

2 references

inferred from InChIKey

4-[[(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester

inferred from InChI

2 references

inferred from InChIKey

4-[[(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₂₂H₂₃BrN₂O₄

1 reference

BRD-K07276035-001-01-1 (English)

11 October 2016

canonical SMILES

COC(=O)C1=CC=C(C=C1)CN2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)Br

1 reference

BRD-K07276035-001-01-1 (English)

11 October 2016

isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br

1 reference

BRD-K07276035-001-01-1 (English)

InChI=1S/C22H23BrN2O4/c1-29-22(28)16-4-2-14(3-5-16)10-24-11-18-21(15-6-8-17(23)9-7-15)19(13-26)25(18)20(27)12-24/h2-9,18-19,21,26H,10-13H2,1H3/t18-,19-,21-/m0/s1

11 October 2016

Identifiers

InChI

1 reference

BRD-K07276035-001-01-1 (English)

DLNRXCNZCYEQJO-ZJOUEHCJSA-N

11 October 2016

InChIKey

2 references

BRD-K07276035-001-01-1 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K07276035-001-01-1 (English)

matched by identifier from

11 October 2016

InChIKey

DLNRXCNZCYEQJO-ZJOUEHCJSA-N

ChEBI ID

126093

mapping relation type

2 references

4-[[(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester (English)