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

C23H16FN5O3S — CID 56847526

IUPAC3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1cncs1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C23H16FN5O3S/c1-28-19-10-27-17-7-20(31-2)21(32-11-14-9-26-12-33-14)6-15(17)22(19)29(23(28)30)18-4-3-13(8-25)5-16(18)24/h3-7,9-10,12H,11H2,1-2H3
InChIKeyMBUIAWFYCLENDQ-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.93
Rot. Bonds5

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

3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847526) has the molecular formula C23H16FN5O3S and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847526
Molecular FormulaC23H16FN5O3S
Molecular Weight461.48 g/mol
Exact Mass461.10
IUPAC Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1cncs1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C23H16FN5O3S/c1-28-19-10-27-17-7-20(31-2)21(32-11-14-9-26-12-33-14)6-15(17)22(19)29(23(28)30)18-4-3-13(8-25)5-16(18)24/h3-7,9-10,12H,11H2,1-2H3
InChIKeyMBUIAWFYCLENDQ-UHFFFAOYSA-N
XLogP3.93
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847526) is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-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-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1OCc1cncs1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is MBUIAWFYCLENDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3S/c1-28-19-10-27-17-7-20(31-2)21(32-11-14-9-26-12-33-14)6-15(17)22(19)29(23(28)30)18-4-3-13(8-25)5-16(18)24/h3-7,9-10,12H,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 461.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1,3-thiazol-5-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).