3-[4-[(1R,5S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile (Q27215407)

BRD-K35376105-019-01-2 (English)

11 October 2016

chemical formula

C₂₆H₂₁N₃O₃

1 reference

BRD-K35376105-019-01-2 (English)

11 October 2016

canonical SMILES

C1C2C(C(N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N

1 reference

BRD-K35376105-019-01-2 (English)

11 October 2016

isomeric SMILES

C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N

1 reference

BRD-K35376105-019-01-2 (English)

InChI=1S/C26H21N3O3/c27-12-16-2-1-3-19(10-16)17-4-6-18(7-5-17)25-21-13-29(14-22(25)28-21)26(30)20-8-9-23-24(11-20)32-15-31-23/h1-11,21-22,25,28H,13-15H2/t21-,22+,25?

11 October 2016

Identifiers

InChI

1 reference

BRD-K35376105-019-01-2 (English)

OYYJXKYOUHORTN-OFFJZUQKSA-N

11 October 2016

InChIKey

2 references

BRD-K35376105-019-01-2 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K35376105-019-01-2 (English)

matched by identifier from

11 October 2016

InChIKey

OYYJXKYOUHORTN-OFFJZUQKSA-N

ChEBI ID

125069

mapping relation type

2 references

3-[4-[(1R,5S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile (English)