1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone

C17H20N2O2 — CID 68596839

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN3CCC2CC3)oc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-12-14-4-2-3-5-15(14)21-16(12)17(20)19-11-10-18-8-6-13(19)7-9-18/h2-5,13H,6-11H2,1H3
InChIKeyKOTZMNZSZFFMBC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.66
Rot. Bonds1

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 68596839) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID68596839
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN3CCC2CC3)oc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-12-14-4-2-3-5-15(14)21-16(12)17(20)19-11-10-18-8-6-13(19)7-9-18/h2-5,13H,6-11H2,1H3
InChIKeyKOTZMNZSZFFMBC-UHFFFAOYSA-N
XLogP2.66
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.66
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-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone (CID 68596839) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN3CCC2CC3)oc2ccccc12.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is KOTZMNZSZFFMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-14-4-2-3-5-15(14)21-16(12)17(20)19-11-10-18-8-6-13(19)7-9-18/h2-5,13H,6-11H2,1H3.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 284.36 g/mol, XLogP of 2.66, 1 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-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 68596839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).