1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one

C18H25NO2 — CID 79541745

IUPAC1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC1Cc2ccccc2O1
InChIInChI=1S/C18H25NO2/c1-14(20)11-16-8-3-2-6-10-19(16)13-17-12-15-7-4-5-9-18(15)21-17/h4-5,7,9,16-17H,2-3,6,8,10-13H2,1H3
InChIKeyJAKSOFCUHCFPMG-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.21
Rot. Bonds4

About 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one

1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one (PubChem CID 79541745) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one
PubChem CID79541745
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC1Cc2ccccc2O1
InChIInChI=1S/C18H25NO2/c1-14(20)11-16-8-3-2-6-10-19(16)13-17-12-15-7-4-5-9-18(15)21-17/h4-5,7,9,16-17H,2-3,6,8,10-13H2,1H3
InChIKeyJAKSOFCUHCFPMG-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one (CID 79541745) is 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1CC1Cc2ccccc2O1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one?
The InChIKey is JAKSOFCUHCFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14(20)11-16-8-3-2-6-10-19(16)13-17-12-15-7-4-5-9-18(15)21-17/h4-5,7,9,16-17H,2-3,6,8,10-13H2,1H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one?
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one has a molecular weight of 287.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79541745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).