4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile

C20H9FN4 — CID 174199163

IUPAC4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile
SMILESN#CC(=C1c2cccnc2-c2ncccc21)c1ccc(C#N)c(F)c1
InChIInChI=1S/C20H9FN4/c21-17-9-12(5-6-13(17)10-22)16(11-23)18-14-3-1-7-24-19(14)20-15(18)4-2-8-25-20/h1-9H
InChIKeyHNPDOJDBAYFQCH-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.95
Rot. Bonds1

About 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile

4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile (PubChem CID 174199163) has the molecular formula C20H9FN4 and a molecular weight of 324.32 g/mol. Its IUPAC name is 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile
PubChem CID174199163
Molecular FormulaC20H9FN4
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile
SMILESN#CC(=C1c2cccnc2-c2ncccc21)c1ccc(C#N)c(F)c1
InChIInChI=1S/C20H9FN4/c21-17-9-12(5-6-13(17)10-22)16(11-23)18-14-3-1-7-24-19(14)20-15(18)4-2-8-25-20/h1-9H
InChIKeyHNPDOJDBAYFQCH-UHFFFAOYSA-N
XLogP3.95
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile
CID 174199124
(2E)-2-(2,4-difluorophenyl)-2-indeno[1,2-b]pyridin-5-ylideneacetonitrile
CID 174199202
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
3-(3-amino-2-pyridinyl)-2-fluorobenzonitrile
CID 175711323
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174300189
2-fluoropyridine-3-carbonitrile
CID 2783254
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-6,7-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174301523
4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride
CID 131740876
(2Z)-2-(1,3-benzodioxol-5-yl)-2-(5-oxofuro[3,4-b]pyridin-7-ylidene)acetonitrile
CID 10756037
3-(3-cyano-2-fluorophenyl)pyridine-2-carboxylic acid
CID 53223141
2-[(3Z)-3-(cyanomethylidene)-2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,7-difluoroinden-1-ylidene]propanedinitrile
CID 174300202

Frequently Asked Questions

What is the IUPAC name of 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile (CID 174199163) is 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile is N#CC(=C1c2cccnc2-c2ncccc21)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile?
The InChIKey is HNPDOJDBAYFQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9FN4/c21-17-9-12(5-6-13(17)10-22)16(11-23)18-14-3-1-7-24-19(14)20-15(18)4-2-8-25-20/h1-9H.
What are the key properties of 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile?
4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile has a molecular weight of 324.32 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 174199163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).