1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one

C22H18F2N6O3 — CID 122589402

IUPAC1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1c(F)cncc1OCF)c(=O)n3C
InChIInChI=1S/C22H18F2N6O3/c1-28-10-12(6-27-28)13-4-14-16(5-18(13)32-3)26-8-17-20(14)30(22(31)29(17)2)21-15(24)7-25-9-19(21)33-11-23/h4-10H,11H2,1-3H3
InChIKeyGRQADVZOKKAXDD-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.13
Rot. Bonds5

About 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one

1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 122589402) has the molecular formula C22H18F2N6O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
PubChem CID122589402
Molecular FormulaC22H18F2N6O3
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1c(F)cncc1OCF)c(=O)n3C
InChIInChI=1S/C22H18F2N6O3/c1-28-10-12(6-27-28)13-4-14-16(5-18(13)32-3)26-8-17-20(14)30(22(31)29(17)2)21-15(24)7-25-9-19(21)33-11-23/h4-10H,11H2,1-3H3
InChIKeyGRQADVZOKKAXDD-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (CID 122589402) is 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is COc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1c(F)cncc1OCF)c(=O)n3C.
What is the InChIKey of 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is GRQADVZOKKAXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O3/c1-28-10-12(6-27-28)13-4-14-16(5-18(13)32-3)26-8-17-20(14)30(22(31)29(17)2)21-15(24)7-25-9-19(21)33-11-23/h4-10H,11H2,1-3H3.
What are the key properties of 1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
1-[3-fluoro-5-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 452.42 g/mol, XLogP of 3.13, 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-(fluoromethoxy)-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 122589402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).