3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one

C14H18FNO3 — CID 78932648

IUPAC3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
SMILESC[C@@H](O)c1ccc(F)cc1OC1CCCCNC1=O
InChIInChI=1S/C14H18FNO3/c1-9(17)11-6-5-10(15)8-13(11)19-12-4-2-3-7-16-14(12)18/h5-6,8-9,12,17H,2-4,7H2,1H3,(H,16,18)/t9-,12?/m1/s1
InChIKeyUSCAYEQBEKSHDZ-PKEIRNPWSA-N
MW267.30 g/mol
LogP1.93
Rot. Bonds3

About 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one

3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one (PubChem CID 78932648) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
PubChem CID78932648
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
SMILESC[C@@H](O)c1ccc(F)cc1OC1CCCCNC1=O
InChIInChI=1S/C14H18FNO3/c1-9(17)11-6-5-10(15)8-13(11)19-12-4-2-3-7-16-14(12)18/h5-6,8-9,12,17H,2-4,7H2,1H3,(H,16,18)/t9-,12?/m1/s1
InChIKeyUSCAYEQBEKSHDZ-PKEIRNPWSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one (CID 78932648) is 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one is C[C@@H](O)c1ccc(F)cc1OC1CCCCNC1=O.
What is the InChIKey of 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
The InChIKey is USCAYEQBEKSHDZ-PKEIRNPWSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(17)11-6-5-10(15)8-13(11)19-12-4-2-3-7-16-14(12)18/h5-6,8-9,12,17H,2-4,7H2,1H3,(H,16,18)/t9-,12?/m1/s1.
What are the key properties of 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one has a molecular weight of 267.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one is sourced from PubChem (CID 78932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).