3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile

C16H19F2N3O — CID 60602627

IUPAC3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCCCN2CCCCCC2=O)c(F)c1
InChIInChI=1S/C16H19F2N3O/c17-13-9-12(11-19)10-14(18)16(13)20-6-4-8-21-7-3-1-2-5-15(21)22/h9-10,20H,1-8H2
InChIKeyAGSZBYMPVVJJSX-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.04
Rot. Bonds5

About 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile

3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile (PubChem CID 60602627) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile
PubChem CID60602627
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCCCN2CCCCCC2=O)c(F)c1
InChIInChI=1S/C16H19F2N3O/c17-13-9-12(11-19)10-14(18)16(13)20-6-4-8-21-7-3-1-2-5-15(21)22/h9-10,20H,1-8H2
InChIKeyAGSZBYMPVVJJSX-UHFFFAOYSA-N
XLogP3.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile
CID 90654715
N-[1-(4-cyano-2,6-difluorophenyl)piperidin-4-yl]-4-fluorobenzamide
CID 47084526
N-tert-butyl-2-(4-cyano-2,6-difluoroanilino)acetamide
CID 51101927
(1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 94829028
3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile
CID 97007286
N-[1-(4-cyano-2,6-difluorophenyl)piperidin-4-yl]-2-cyclopentylacetamide
CID 100690921
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 136539226
(5S)-5-(2-fluoro-5-methylanilino)azepan-2-one
CID 164641090
2-Fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile
CID 2805569
4-{[3-(4-Acetylpiperazin-1-yl)-3-oxopropyl]amino}-3-fluorobenzonitrile
CID 53586765
3,5-Difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
CID 11429233
1-(2-(Aminomethyl)-5-fluorophenyl)azepan-2-one
CID 21069756

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile (CID 60602627) is 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile is N#Cc1cc(F)c(NCCCN2CCCCCC2=O)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile?
The InChIKey is AGSZBYMPVVJJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O/c17-13-9-12(11-19)10-14(18)16(13)20-6-4-8-21-7-3-1-2-5-15(21)22/h9-10,20H,1-8H2.
What are the key properties of 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile?
3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile has a molecular weight of 307.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 60602627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).