3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone

C13H18N2O2 — CID 75595619

IUPAC3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1C2CCNCC1CC2
InChIInChI=1S/C13H18N2O2/c1-9-5-7-17-12(9)13(16)15-10-2-3-11(15)8-14-6-4-10/h5,7,10-11,14H,2-4,6,8H2,1H3
InChIKeyFIPJOJHHVZHQJK-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.55
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone

3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone (PubChem CID 75595619) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone
PubChem CID75595619
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1C2CCNCC1CC2
InChIInChI=1S/C13H18N2O2/c1-9-5-7-17-12(9)13(16)15-10-2-3-11(15)8-14-6-4-10/h5,7,10-11,14H,2-4,6,8H2,1H3
InChIKeyFIPJOJHHVZHQJK-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone (CID 75595619) is 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1C2CCNCC1CC2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone?
The InChIKey is FIPJOJHHVZHQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-5-7-17-12(9)13(16)15-10-2-3-11(15)8-14-6-4-10/h5,7,10-11,14H,2-4,6,8H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone?
3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 75595619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).