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

C28H18FN5O2 — CID 56847586

IUPAC3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c2cc1-c1cnc2ccccc2c1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C28H18FN5O2/c1-33-25-15-32-23-12-26(36-2)19(18-10-17-5-3-4-6-22(17)31-14-18)11-20(23)27(25)34(28(33)35)24-8-7-16(13-30)9-21(24)29/h3-12,14-15H,1-2H3
InChIKeyJFDGUJHJLCGBQE-UHFFFAOYSA-N
MW475.48 g/mol
LogP5.11
Rot. Bonds3

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

3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile (PubChem CID 56847586) has the molecular formula C28H18FN5O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile
PubChem CID56847586
Molecular FormulaC28H18FN5O2
Molecular Weight475.48 g/mol
Exact Mass475.14
IUPAC Name3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c2cc1-c1cnc2ccccc2c1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C28H18FN5O2/c1-33-25-15-32-23-12-26(36-2)19(18-10-17-5-3-4-6-22(17)31-14-18)11-20(23)27(25)34(28(33)35)24-8-7-16(13-30)9-21(24)29/h3-12,14-15H,1-2H3
InChIKeyJFDGUJHJLCGBQE-UHFFFAOYSA-N
XLogP5.11
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 55.11
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-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile (CID 56847586) is 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile is COc1cc2ncc3c(c2cc1-c1cnc2ccccc2c1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The InChIKey is JFDGUJHJLCGBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5O2/c1-33-25-15-32-23-12-26(36-2)19(18-10-17-5-3-4-6-22(17)31-14-18)11-20(23)27(25)34(28(33)35)24-8-7-16(13-30)9-21(24)29/h3-12,14-15H,1-2H3.
What are the key properties of 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile?
3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile has a molecular weight of 475.48 g/mol, XLogP of 5.11, 3 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-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)benzonitrile is sourced from PubChem (CID 56847586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).