3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one

C15H21FN2O2 — CID 107716929

IUPAC3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one
SMILESCNC(C)c1ccc(OC2CCCCNC2=O)cc1F
InChIInChI=1S/C15H21FN2O2/c1-10(17-2)12-7-6-11(9-13(12)16)20-14-5-3-4-8-18-15(14)19/h6-7,9-10,14,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyYFNLQHZQBFSODB-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.15
Rot. Bonds4

About 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one

3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one (PubChem CID 107716929) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one
PubChem CID107716929
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one
SMILESCNC(C)c1ccc(OC2CCCCNC2=O)cc1F
InChIInChI=1S/C15H21FN2O2/c1-10(17-2)12-7-6-11(9-13(12)16)20-14-5-3-4-8-18-15(14)19/h6-7,9-10,14,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyYFNLQHZQBFSODB-UHFFFAOYSA-N
XLogP2.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one (CID 107716929) is 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one is CNC(C)c1ccc(OC2CCCCNC2=O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
The InChIKey is YFNLQHZQBFSODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-10(17-2)12-7-6-11(9-13(12)16)20-14-5-3-4-8-18-15(14)19/h6-7,9-10,14,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one has a molecular weight of 280.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one is sourced from PubChem (CID 107716929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).