2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C20H22BrN3O — CID 11625483

IUPAC2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O/c21-17-6-2-1-5-16(17)20(25)23-19-15-7-10-24(11-8-15)18(19)12-14-4-3-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)
InChIKeyXANDONBYNOJINR-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.28
Rot. Bonds4

About 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 11625483) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID11625483
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O/c21-17-6-2-1-5-16(17)20(25)23-19-15-7-10-24(11-8-15)18(19)12-14-4-3-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)
InChIKeyXANDONBYNOJINR-UHFFFAOYSA-N
XLogP3.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 11625483) is 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is XANDONBYNOJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c21-17-6-2-1-5-16(17)20(25)23-19-15-7-10-24(11-8-15)18(19)12-14-4-3-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25).
What are the key properties of 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 400.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 11625483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).