1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone

C21H16N2O2 — CID 121225905

IUPAC1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc3c2CN3C(=O)c2ccccn2)c1
InChIInChI=1S/C21H16N2O2/c1-14(24)15-6-4-7-16(12-15)17-8-5-10-20-18(17)13-23(20)21(25)19-9-2-3-11-22-19/h2-12H,13H2,1H3
InChIKeyXPIDGAUQYZBSNM-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.11
Rot. Bonds3

About 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone

1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone (PubChem CID 121225905) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone
PubChem CID121225905
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc3c2CN3C(=O)c2ccccn2)c1
InChIInChI=1S/C21H16N2O2/c1-14(24)15-6-4-7-16(12-15)17-8-5-10-20-18(17)13-23(20)21(25)19-9-2-3-11-22-19/h2-12H,13H2,1H3
InChIKeyXPIDGAUQYZBSNM-UHFFFAOYSA-N
XLogP4.11
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone (CID 121225905) is 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cccc3c2CN3C(=O)c2ccccn2)c1.
What is the InChIKey of 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone?
The InChIKey is XPIDGAUQYZBSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-14(24)15-6-4-7-16(12-15)17-8-5-10-20-18(17)13-23(20)21(25)19-9-2-3-11-22-19/h2-12H,13H2,1H3.
What are the key properties of 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone?
1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone has a molecular weight of 328.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(pyridine-2-carbonyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-2-yl]phenyl]ethanone is sourced from PubChem (CID 121225905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).