3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone

C13H15N3O2 — CID 59268928

IUPAC3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone
SMILES[C-]#[N+]c1coc(C(=O)N2CC3CNCC(C3)C2)c1
InChIInChI=1S/C13H15N3O2/c1-14-11-3-12(18-8-11)13(17)16-6-9-2-10(7-16)5-15-4-9/h3,8-10,15H,2,4-7H2
InChIKeyOSJIDFLDLQNOCY-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.51
Rot. Bonds1

About 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone

3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone (PubChem CID 59268928) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone.

Molecular Properties

Compound Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone
PubChem CID59268928
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone
SMILES[C-]#[N+]c1coc(C(=O)N2CC3CNCC(C3)C2)c1
InChIInChI=1S/C13H15N3O2/c1-14-11-3-12(18-8-11)13(17)16-6-9-2-10(7-16)5-15-4-9/h3,8-10,15H,2,4-7H2
InChIKeyOSJIDFLDLQNOCY-UHFFFAOYSA-N
XLogP1.51
TPSA49.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone?
The IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone (CID 59268928) is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone.
What is the SMILES notation for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone?
The canonical SMILES for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone is [C-]#[N+]c1coc(C(=O)N2CC3CNCC(C3)C2)c1.
What is the InChIKey of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone?
The InChIKey is OSJIDFLDLQNOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-14-11-3-12(18-8-11)13(17)16-6-9-2-10(7-16)5-15-4-9/h3,8-10,15H,2,4-7H2.
What are the key properties of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone?
3,7-diazabicyclo[3.3.1]nonan-3-yl-(4-isocyanofuran-2-yl)methanone has a molecular weight of 245.28 g/mol, XLogP of 1.51, 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-(4-isocyanofuran-2-yl)methanone is sourced from PubChem (CID 59268928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).