1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone

C19H21N3O — CID 10335379

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccnc2)cc1)N1CCN2CCC1CC2
InChIInChI=1S/C19H21N3O/c23-19(22-13-12-21-10-7-18(22)8-11-21)16-5-3-15(4-6-16)17-2-1-9-20-14-17/h1-6,9,14,18H,7-8,10-13H2
InChIKeyDHJJHUMTVYKNTK-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.67
Rot. Bonds2

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone (PubChem CID 10335379) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone
PubChem CID10335379
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccnc2)cc1)N1CCN2CCC1CC2
InChIInChI=1S/C19H21N3O/c23-19(22-13-12-21-10-7-18(22)8-11-21)16-5-3-15(4-6-16)17-2-1-9-20-14-17/h1-6,9,14,18H,7-8,10-13H2
InChIKeyDHJJHUMTVYKNTK-UHFFFAOYSA-N
XLogP2.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone (CID 10335379) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone is O=C(c1ccc(-c2cccnc2)cc1)N1CCN2CCC1CC2.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone?
The InChIKey is DHJJHUMTVYKNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c23-19(22-13-12-21-10-7-18(22)8-11-21)16-5-3-15(4-6-16)17-2-1-9-20-14-17/h1-6,9,14,18H,7-8,10-13H2.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone has a molecular weight of 307.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 10335379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).