3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one

C14H15NO4 — CID 63094843

IUPAC3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one
SMILESO=C1COc2cc(OC3CCCCNC3=O)ccc21
InChIInChI=1S/C14H15NO4/c16-11-8-18-13-7-9(4-5-10(11)13)19-12-3-1-2-6-15-14(12)17/h4-5,7,12H,1-3,6,8H2,(H,15,17)
InChIKeyWRVQVLJARIDBCL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.31
Rot. Bonds2

About 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one

3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one (PubChem CID 63094843) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one.

Molecular Properties

Compound Name3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one
PubChem CID63094843
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one
SMILESO=C1COc2cc(OC3CCCCNC3=O)ccc21
InChIInChI=1S/C14H15NO4/c16-11-8-18-13-7-9(4-5-10(11)13)19-12-3-1-2-6-15-14(12)17/h4-5,7,12H,1-3,6,8H2,(H,15,17)
InChIKeyWRVQVLJARIDBCL-UHFFFAOYSA-N
XLogP1.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one?
The IUPAC name of 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one (CID 63094843) is 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one.
What is the SMILES notation for 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one?
The canonical SMILES for 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one is O=C1COc2cc(OC3CCCCNC3=O)ccc21.
What is the InChIKey of 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one?
The InChIKey is WRVQVLJARIDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-11-8-18-13-7-9(4-5-10(11)13)19-12-3-1-2-6-15-14(12)17/h4-5,7,12H,1-3,6,8H2,(H,15,17).
What are the key properties of 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one?
3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one has a molecular weight of 261.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1-benzofuran-6-yl)oxy]azepan-2-one is sourced from PubChem (CID 63094843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).