3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone

C12H16N2O2 — CID 24945297

IUPAC3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H16N2O2/c15-12(11-2-1-3-16-11)14-7-9-4-10(8-14)6-13-5-9/h1-3,9-10,13H,4-8H2
InChIKeyPSXPQUNJMZAIKK-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.96
Rot. Bonds1

About 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone

3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone (PubChem CID 24945297) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone.

Molecular Properties

Compound Name3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone
PubChem CID24945297
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H16N2O2/c15-12(11-2-1-3-16-11)14-7-9-4-10(8-14)6-13-5-9/h1-3,9-10,13H,4-8H2
InChIKeyPSXPQUNJMZAIKK-UHFFFAOYSA-N
XLogP0.96
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone?
The IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone (CID 24945297) is 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone.
What is the SMILES notation for 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone?
The canonical SMILES for 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone is O=C(c1ccco1)N1CC2CNCC(C2)C1.
What is the InChIKey of 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone?
The InChIKey is PSXPQUNJMZAIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(11-2-1-3-16-11)14-7-9-4-10(8-14)6-13-5-9/h1-3,9-10,13H,4-8H2.
What are the key properties of 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone?
3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone has a molecular weight of 220.27 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazabicyclo[3.3.1]nonan-3-yl(furan-2-yl)methanone is sourced from PubChem (CID 24945297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).