(1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane (Q27215383)

BRD-K21569926-019-01-5 (English)

11 October 2016

chemical formula

C₂₃H₂₂N₄O₂

1 reference

BRD-K21569926-019-01-5 (English)

11 October 2016

canonical SMILES

C1C2C(C(N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CN=C6

1 reference

BRD-K21569926-019-01-5 (English)

11 October 2016

isomeric SMILES

C1[C@@H]2C([C@@H](N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CN=C6

1 reference

BRD-K21569926-019-01-5 (English)

InChI=1S/C23H22N4O2/c1-6-21-22(29-14-28-21)7-15(1)10-27-11-19-23(20(12-27)26-19)17-4-2-16(3-5-17)18-8-24-13-25-9-18/h1-9,13,19-20,23,26H,10-12,14H2/t19-,20+,23?

11 October 2016

Identifiers

InChI

1 reference

BRD-K21569926-019-01-5 (English)

COTFTVJKWALVFA-DETIRCLXSA-N

11 October 2016

InChIKey

2 references

BRD-K21569926-019-01-5 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K21569926-019-01-5 (English)

matched by identifier from

11 October 2016

InChIKey

COTFTVJKWALVFA-DETIRCLXSA-N

ChEBI ID

125048

mapping relation type

2 references

(1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane (English)