2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one

C20H23NO4 — CID 71709571

IUPAC2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one
SMILESO=C(COc1coc(CN2CCCCCC2)cc1=O)c1ccccc1
InChIInChI=1S/C20H23NO4/c22-18-12-17(13-21-10-6-1-2-7-11-21)24-15-20(18)25-14-19(23)16-8-4-3-5-9-16/h3-5,8-9,12,15H,1-2,6-7,10-11,13-14H2
InChIKeyBIPVYIUJKUMMJL-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.28
Rot. Bonds6

About 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one

2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one (PubChem CID 71709571) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one
PubChem CID71709571
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one
SMILESO=C(COc1coc(CN2CCCCCC2)cc1=O)c1ccccc1
InChIInChI=1S/C20H23NO4/c22-18-12-17(13-21-10-6-1-2-7-11-21)24-15-20(18)25-14-19(23)16-8-4-3-5-9-16/h3-5,8-9,12,15H,1-2,6-7,10-11,13-14H2
InChIKeyBIPVYIUJKUMMJL-UHFFFAOYSA-N
XLogP3.28
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one (CID 71709571) is 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one is O=C(COc1coc(CN2CCCCCC2)cc1=O)c1ccccc1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one?
The InChIKey is BIPVYIUJKUMMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-18-12-17(13-21-10-6-1-2-7-11-21)24-15-20(18)25-14-19(23)16-8-4-3-5-9-16/h3-5,8-9,12,15H,1-2,6-7,10-11,13-14H2.
What are the key properties of 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one?
2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one has a molecular weight of 341.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-5-phenacyloxypyran-4-one is sourced from PubChem (CID 71709571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).