1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one

C22H18F2N6O3 — CID 122589399

IUPAC1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(CF)c1)n(-c1c(F)cncc1OC)c(=O)n3C
InChIInChI=1S/C22H18F2N6O3/c1-28-17-8-26-16-5-18(32-2)13(12-6-27-29(10-12)11-23)4-14(16)20(17)30(22(28)31)21-15(24)7-25-9-19(21)33-3/h4-10H,11H2,1-3H3
InChIKeyNMNMXLHJWUFPSF-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.22
Rot. Bonds5

About 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one

1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one (PubChem CID 122589399) has the molecular formula C22H18F2N6O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
PubChem CID122589399
Molecular FormulaC22H18F2N6O3
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(CF)c1)n(-c1c(F)cncc1OC)c(=O)n3C
InChIInChI=1S/C22H18F2N6O3/c1-28-17-8-26-16-5-18(32-2)13(12-6-27-29(10-12)11-23)4-14(16)20(17)30(22(28)31)21-15(24)7-25-9-19(21)33-3/h4-10H,11H2,1-3H3
InChIKeyNMNMXLHJWUFPSF-UHFFFAOYSA-N
XLogP3.22
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one (CID 122589399) is 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one is COc1cc2ncc3c(c2cc1-c1cnn(CF)c1)n(-c1c(F)cncc1OC)c(=O)n3C.
What is the InChIKey of 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?
The InChIKey is NMNMXLHJWUFPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O3/c1-28-17-8-26-16-5-18(32-2)13(12-6-27-29(10-12)11-23)4-14(16)20(17)30(22(28)31)21-15(24)7-25-9-19(21)33-3/h4-10H,11H2,1-3H3.
What are the key properties of 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one?
1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one has a molecular weight of 452.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxy-4-pyridinyl)-8-[1-(fluoromethyl)pyrazol-4-yl]-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 122589399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).