3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile

C14H15F2N3O — CID 107037888

IUPAC3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNC2CCCCNC2=O)c(F)c1
InChIInChI=1S/C14H15F2N3O/c15-11-5-9(7-17)6-12(16)10(11)8-19-13-3-1-2-4-18-14(13)20/h5-6,13,19H,1-4,8H2,(H,18,20)
InChIKeySXDNMLKUHBNJJJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.59
Rot. Bonds3

About 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile

3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile (PubChem CID 107037888) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
PubChem CID107037888
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNC2CCCCNC2=O)c(F)c1
InChIInChI=1S/C14H15F2N3O/c15-11-5-9(7-17)6-12(16)10(11)8-19-13-3-1-2-4-18-14(13)20/h5-6,13,19H,1-4,8H2,(H,18,20)
InChIKeySXDNMLKUHBNJJJ-UHFFFAOYSA-N
XLogP1.59
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
CID 43688042
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 112732481
2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69492013
3-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-2-one
CID 113356898

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile (CID 107037888) is 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile is N#Cc1cc(F)c(CNC2CCCCNC2=O)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The InChIKey is SXDNMLKUHBNJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c15-11-5-9(7-17)6-12(16)10(11)8-19-13-3-1-2-4-18-14(13)20/h5-6,13,19H,1-4,8H2,(H,18,20).
What are the key properties of 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile has a molecular weight of 279.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).