4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one

C13H16FNO3 — CID 72940136

IUPAC4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCOc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c14-11-1-3-12(4-2-11)18-10-7-15-6-9-17-8-5-13(15)16/h1-4H,5-10H2
InChIKeyRPBXJUWZQRTWBY-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.45
Rot. Bonds4

About 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one

4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one (PubChem CID 72940136) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one
PubChem CID72940136
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCOc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c14-11-1-3-12(4-2-11)18-10-7-15-6-9-17-8-5-13(15)16/h1-4H,5-10H2
InChIKeyRPBXJUWZQRTWBY-UHFFFAOYSA-N
XLogP1.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one (CID 72940136) is 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one is O=C1CCOCCN1CCOc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one?
The InChIKey is RPBXJUWZQRTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-1-3-12(4-2-11)18-10-7-15-6-9-17-8-5-13(15)16/h1-4H,5-10H2.
What are the key properties of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one?
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one has a molecular weight of 253.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 72940136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).