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

C25H18FN5O3 — CID 56847411

IUPAC3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccncc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C25H18FN5O3/c1-30-21-13-29-19-11-22(33-2)23(34-14-15-5-7-28-8-6-15)10-17(19)24(21)31(25(30)32)20-4-3-16(12-27)9-18(20)26/h3-11,13H,14H2,1-2H3
InChIKeyFXKUVIFPCKJONX-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.87
Rot. Bonds5

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

3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847411) has the molecular formula C25H18FN5O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847411
Molecular FormulaC25H18FN5O3
Molecular Weight455.45 g/mol
Exact Mass455.14
IUPAC Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccncc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C25H18FN5O3/c1-30-21-13-29-19-11-22(33-2)23(34-14-15-5-7-28-8-6-15)10-17(19)24(21)31(25(30)32)20-4-3-16(12-27)9-18(20)26/h3-11,13H,14H2,1-2H3
InChIKeyFXKUVIFPCKJONX-UHFFFAOYSA-N
XLogP3.87
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.87
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-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847411) is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-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-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1OCc1ccncc1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is FXKUVIFPCKJONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3/c1-30-21-13-29-19-11-22(33-2)23(34-14-15-5-7-28-8-6-15)10-17(19)24(21)31(25(30)32)20-4-3-16(12-27)9-18(20)26/h3-11,13H,14H2,1-2H3.
What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 455.45 g/mol, XLogP of 3.87, 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-(pyridin-4-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).