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

C26H19FN4O3 — CID 56847277

IUPAC3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C26H19FN4O3/c1-30-22-14-29-20-12-23(33-2)24(34-15-16-6-4-3-5-7-16)11-18(20)25(22)31(26(30)32)21-9-8-17(13-28)10-19(21)27/h3-12,14H,15H2,1-2H3
InChIKeyOWYBZTPAVYCTNK-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.48
Rot. Bonds5

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

3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile (PubChem CID 56847277) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile
PubChem CID56847277
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC Name3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C26H19FN4O3/c1-30-22-14-29-20-12-23(33-2)24(34-15-16-6-4-3-5-7-16)11-18(20)25(22)31(26(30)32)21-9-8-17(13-28)10-19(21)27/h3-12,14H,15H2,1-2H3
InChIKeyOWYBZTPAVYCTNK-UHFFFAOYSA-N
XLogP4.48
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.48
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-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile (CID 56847277) is 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile is COc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The InChIKey is OWYBZTPAVYCTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-30-22-14-29-20-12-23(33-2)24(34-15-16-6-4-3-5-7-16)11-18(20)25(22)31(26(30)32)21-9-8-17(13-28)10-19(21)27/h3-12,14H,15H2,1-2H3.
What are the key properties of 3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
3-fluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile has a molecular weight of 454.46 g/mol, XLogP of 4.48, 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-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile is sourced from PubChem (CID 56847277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).