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

C26H18F2N4O3 — CID 56847280

IUPAC3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C26H18F2N4O3/c1-31-21-13-30-20-11-22(34-2)23(35-14-15-6-4-3-5-7-15)10-17(20)24(21)32(26(31)33)25-18(27)8-16(12-29)9-19(25)28/h3-11,13H,14H2,1-2H3
InChIKeyLMGALPXJAIUHLS-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.61
Rot. Bonds5

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

3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile (PubChem CID 56847280) has the molecular formula C26H18F2N4O3 and a molecular weight of 472.45 g/mol. Its IUPAC name is 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile
PubChem CID56847280
Molecular FormulaC26H18F2N4O3
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C26H18F2N4O3/c1-31-21-13-30-20-11-22(34-2)23(35-14-15-6-4-3-5-7-15)10-17(20)24(21)32(26(31)33)25-18(27)8-16(12-29)9-19(25)28/h3-11,13H,14H2,1-2H3
InChIKeyLMGALPXJAIUHLS-UHFFFAOYSA-N
XLogP4.61
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile (CID 56847280) is 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile is COc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
The InChIKey is LMGALPXJAIUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O3/c1-31-21-13-30-20-11-22(34-2)23(35-14-15-6-4-3-5-7-15)10-17(20)24(21)32(26(31)33)25-18(27)8-16(12-29)9-19(25)28/h3-11,13H,14H2,1-2H3.
What are the key properties of 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile?
3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile has a molecular weight of 472.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(7-methoxy-3-methyl-2-oxo-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)benzonitrile is sourced from PubChem (CID 56847280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).