3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride

C13H17BrClFN2O — CID 47185904

IUPAC3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
SMILESCl.O=C1NCCCCC1NCc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN2O.ClH/c14-10-4-5-11(15)9(7-10)8-17-12-3-1-2-6-16-13(12)18;/h4-5,7,12,17H,1-3,6,8H2,(H,16,18);1H
InChIKeyUMFJTMCGWHTEDL-UHFFFAOYSA-N
MW351.65 g/mol
LogP2.77
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride

3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride (PubChem CID 47185904) has the molecular formula C13H17BrClFN2O and a molecular weight of 351.65 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
PubChem CID47185904
Molecular FormulaC13H17BrClFN2O
Molecular Weight351.65 g/mol
Exact Mass350.02
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
SMILESCl.O=C1NCCCCC1NCc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN2O.ClH/c14-10-4-5-11(15)9(7-10)8-17-12-3-1-2-6-16-13(12)18;/h4-5,7,12,17H,1-3,6,8H2,(H,16,18);1H
InChIKeyUMFJTMCGWHTEDL-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
CID 43688042
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 112732481
3-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-2-one
CID 113356898
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 107037888
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride (CID 47185904) is 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride is Cl.O=C1NCCCCC1NCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride?
The InChIKey is UMFJTMCGWHTEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O.ClH/c14-10-4-5-11(15)9(7-10)8-17-12-3-1-2-6-16-13(12)18;/h4-5,7,12,17H,1-3,6,8H2,(H,16,18);1H.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride?
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride has a molecular weight of 351.65 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride is sourced from PubChem (CID 47185904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).