3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile

C25H19FN4O2S — CID 56847644

IUPAC3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1CCc1ccsc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C25H19FN4O2S/c1-29-22-13-28-20-11-23(32-2)17(5-3-15-7-8-33-14-15)10-18(20)24(22)30(25(29)31)21-6-4-16(12-27)9-19(21)26/h4,6-11,13-14H,3,5H2,1-2H3
InChIKeyBKGYOPJPMWQLCA-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.74
Rot. Bonds5

About 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile

3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847644) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847644
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1CCc1ccsc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C25H19FN4O2S/c1-29-22-13-28-20-11-23(32-2)17(5-3-15-7-8-33-14-15)10-18(20)24(22)30(25(29)31)21-6-4-16(12-27)9-19(21)26/h4,6-11,13-14H,3,5H2,1-2H3
InChIKeyBKGYOPJPMWQLCA-UHFFFAOYSA-N
XLogP4.74
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847644) is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1CCc1ccsc1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is BKGYOPJPMWQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-29-22-13-28-20-11-23(32-2)17(5-3-15-7-8-33-14-15)10-18(20)24(22)30(25(29)31)21-6-4-16(12-27)9-19(21)26/h4,6-11,13-14H,3,5H2,1-2H3.
What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 458.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(2-thiophen-3-ylethyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).