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

C22H15FN6O2 — CID 56847641

IUPAC3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1-c1ccn[nH]1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C22H15FN6O2/c1-28-19-11-25-17-9-20(31-2)13(16-5-6-26-27-16)8-14(17)21(19)29(22(28)30)18-4-3-12(10-24)7-15(18)23/h3-9,11H,1-2H3,(H,26,27)
InChIKeyXFLBKHCTOLBFSW-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.29
Rot. Bonds3

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

3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847641) has the molecular formula C22H15FN6O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847641
Molecular FormulaC22H15FN6O2
Molecular Weight414.40 g/mol
Exact Mass414.12
IUPAC Name3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1-c1ccn[nH]1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C22H15FN6O2/c1-28-19-11-25-17-9-20(31-2)13(16-5-6-26-27-16)8-14(17)21(19)29(22(28)30)18-4-3-12(10-24)7-15(18)23/h3-9,11H,1-2H3,(H,26,27)
InChIKeyXFLBKHCTOLBFSW-UHFFFAOYSA-N
XLogP3.29
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847641) is 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1-c1ccn[nH]1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is XFLBKHCTOLBFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O2/c1-28-19-11-25-17-9-20(31-2)13(16-5-6-26-27-16)8-14(17)21(19)29(22(28)30)18-4-3-12(10-24)7-15(18)23/h3-9,11H,1-2H3,(H,26,27).
What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-3-methyl-2-oxo-8-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 414.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 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-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).