3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone

C13H18N2O2 — CID 24945299

IUPAC3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIInChI=1S/C13H18N2O2/c1-9-2-3-12(17-9)13(16)15-7-10-4-11(8-15)6-14-5-10/h2-3,10-11,14H,4-8H2,1H3
InChIKeyORHMDEPRGDBBCN-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.27
Rot. Bonds1

About 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone

3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone (PubChem CID 24945299) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone
PubChem CID24945299
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIInChI=1S/C13H18N2O2/c1-9-2-3-12(17-9)13(16)15-7-10-4-11(8-15)6-14-5-10/h2-3,10-11,14H,4-8H2,1H3
InChIKeyORHMDEPRGDBBCN-UHFFFAOYSA-N
XLogP1.27
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.27
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-(5-methylfuran-2-yl)methanone?
The IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone (CID 24945299) is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone?
The canonical SMILES for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1.
What is the InChIKey of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone?
The InChIKey is ORHMDEPRGDBBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-2-3-12(17-9)13(16)15-7-10-4-11(8-15)6-14-5-10/h2-3,10-11,14H,4-8H2,1H3.
What are the key properties of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone?
3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methylfuran-2-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.27, 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-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 24945299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).