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

C24H17FN4O3S — CID 56847343

IUPAC3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C24H17FN4O3S/c1-28-20-12-27-18-10-21(31-2)22(32-13-15-4-3-7-33-15)9-16(18)23(20)29(24(28)30)19-6-5-14(11-26)8-17(19)25/h3-10,12H,13H2,1-2H3
InChIKeyVXPQBPILPQCNAZ-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.54
Rot. Bonds5

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

3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847343) has the molecular formula C24H17FN4O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847343
Molecular FormulaC24H17FN4O3S
Molecular Weight460.49 g/mol
Exact Mass460.10
IUPAC Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C24H17FN4O3S/c1-28-20-12-27-18-10-21(31-2)22(32-13-15-4-3-7-33-15)9-16(18)23(20)29(24(28)30)19-6-5-14(11-26)8-17(19)25/h3-10,12H,13H2,1-2H3
InChIKeyVXPQBPILPQCNAZ-UHFFFAOYSA-N
XLogP4.54
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847343) is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is VXPQBPILPQCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3S/c1-28-20-12-27-18-10-21(31-2)22(32-13-15-4-3-7-33-15)9-16(18)23(20)29(24(28)30)19-6-5-14(11-26)8-17(19)25/h3-10,12H,13H2,1-2H3.
What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).