3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one

C13H16BrFN2O — CID 43688042

IUPAC3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O/c14-10-5-4-9(11(15)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)
InChIKeyPCIDVLBTAWZEEL-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.35
Rot. Bonds3

About 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one

3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one (PubChem CID 43688042) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
PubChem CID43688042
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O/c14-10-5-4-9(11(15)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)
InChIKeyPCIDVLBTAWZEEL-UHFFFAOYSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
(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-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 112732481
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
3-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-2-one
CID 113356898
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 107037888
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
4-bromo-2-fluoro-N-(2-oxopiperidin-3-yl)benzenesulfonamide
CID 116528562
(3S)-3-(benzylamino)azepan-2-one
CID 40582762

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one (CID 43688042) is 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one?
The InChIKey is PCIDVLBTAWZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c14-10-5-4-9(11(15)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).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one?
3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one has a molecular weight of 315.19 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one is sourced from PubChem (CID 43688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).