2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

C13H14FN3O — CID 113350292

IUPAC2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCNC(=O)C2)c1F
InChIInChI=1S/C13H14FN3O/c14-13-10(7-15)3-1-4-11(13)8-17-6-2-5-16-12(18)9-17/h1,3-4H,2,5-6,8-9H2,(H,16,18)
InChIKeyFPYJJQLXAWZUEU-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.02
Rot. Bonds2

About 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 113350292) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID113350292
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCNC(=O)C2)c1F
InChIInChI=1S/C13H14FN3O/c14-13-10(7-15)3-1-4-11(13)8-17-6-2-5-16-12(18)9-17/h1,3-4H,2,5-6,8-9H2,(H,16,18)
InChIKeyFPYJJQLXAWZUEU-UHFFFAOYSA-N
XLogP1.02
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (CID 113350292) is 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCCNC(=O)C2)c1F.
What is the InChIKey of 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is FPYJJQLXAWZUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-13-10(7-15)3-1-4-11(13)8-17-6-2-5-16-12(18)9-17/h1,3-4H,2,5-6,8-9H2,(H,16,18).
What are the key properties of 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 113350292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).