3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one

C13H16F2N2O2 — CID 79831658

IUPAC3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c14-9-5-8(6-10(15)12(9)18)7-17-11-3-1-2-4-16-13(11)19/h5-6,11,17-18H,1-4,7H2,(H,16,19)
InChIKeyGBZRGCAOSNGPQP-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.43
Rot. Bonds3

About 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one

3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one (PubChem CID 79831658) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
PubChem CID79831658
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c14-9-5-8(6-10(15)12(9)18)7-17-11-3-1-2-4-16-13(11)19/h5-6,11,17-18H,1-4,7H2,(H,16,19)
InChIKeyGBZRGCAOSNGPQP-UHFFFAOYSA-N
XLogP1.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 107037888
3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
CID 43688042
3-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-2-one
CID 113356898
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
3-[(3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093209

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one (CID 79831658) is 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one?
The InChIKey is GBZRGCAOSNGPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-9-5-8(6-10(15)12(9)18)7-17-11-3-1-2-4-16-13(11)19/h5-6,11,17-18H,1-4,7H2,(H,16,19).
What are the key properties of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one?
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one has a molecular weight of 270.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one is sourced from PubChem (CID 79831658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).