3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

C23H15FN4S — CID 69156230

IUPAC3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)cc1
InChIInChI=1S/C23H15FN4S/c24-19-12-20-18(11-17(19)22-4-2-10-29-22)23-21(13-26-20)27-14-28(23)16-7-5-15(6-8-16)3-1-9-25/h2,4-8,10-14H,1,3H2
InChIKeyBDBVHBKNTASSLV-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.90
Rot. Bonds4

About 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (PubChem CID 69156230) has the molecular formula C23H15FN4S and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
PubChem CID69156230
Molecular FormulaC23H15FN4S
Molecular Weight398.47 g/mol
Exact Mass398.10
IUPAC Name3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)cc1
InChIInChI=1S/C23H15FN4S/c24-19-12-20-18(11-17(19)22-4-2-10-29-22)23-21(13-26-20)27-14-28(23)16-7-5-15(6-8-16)3-1-9-25/h2,4-8,10-14H,1,3H2
InChIKeyBDBVHBKNTASSLV-UHFFFAOYSA-N
XLogP5.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
The IUPAC name of 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (CID 69156230) is 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is N#CCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)cc1.
What is the InChIKey of 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
The InChIKey is BDBVHBKNTASSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4S/c24-19-12-20-18(11-17(19)22-4-2-10-29-22)23-21(13-26-20)27-14-28(23)16-7-5-15(6-8-16)3-1-9-25/h2,4-8,10-14H,1,3H2.
What are the key properties of 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile has a molecular weight of 398.47 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 69156230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).