3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one

C20H27NO2 — CID 171948795

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCCC1CC(C(=O)CCc1ccc3c(c1)CCO3)C2
InChIInChI=1S/C20H27NO2/c1-21-17-3-2-4-18(21)13-16(12-17)19(22)7-5-14-6-8-20-15(11-14)9-10-23-20/h6,8,11,16-18H,2-5,7,9-10,12-13H2,1H3
InChIKeyOVSAXIIRPNZWLT-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.39
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one (PubChem CID 171948795) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one
PubChem CID171948795
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCCC1CC(C(=O)CCc1ccc3c(c1)CCO3)C2
InChIInChI=1S/C20H27NO2/c1-21-17-3-2-4-18(21)13-16(12-17)19(22)7-5-14-6-8-20-15(11-14)9-10-23-20/h6,8,11,16-18H,2-5,7,9-10,12-13H2,1H3
InChIKeyOVSAXIIRPNZWLT-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one (CID 171948795) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one is CN1C2CCCC1CC(C(=O)CCc1ccc3c(c1)CCO3)C2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The InChIKey is OVSAXIIRPNZWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-21-17-3-2-4-18(21)13-16(12-17)19(22)7-5-14-6-8-20-15(11-14)9-10-23-20/h6,8,11,16-18H,2-5,7,9-10,12-13H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one has a molecular weight of 313.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 171948795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).