1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C21H23FN4O2 — CID 146758995

IUPAC1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCOCCN1CC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)C1
InChIInChI=1S/C21H23FN4O2/c1-25-12-18(11-24-25)15-3-4-16-10-23-19(8-17(16)7-15)9-20(27)21(22)13-26(14-21)5-6-28-2/h3-4,7-8,10-12H,5-6,9,13-14H2,1-2H3
InChIKeyRPAVALZEVDFWTK-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.42
Rot. Bonds7

About 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 146758995) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID146758995
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCOCCN1CC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)C1
InChIInChI=1S/C21H23FN4O2/c1-25-12-18(11-24-25)15-3-4-16-10-23-19(8-17(16)7-15)9-20(27)21(22)13-26(14-21)5-6-28-2/h3-4,7-8,10-12H,5-6,9,13-14H2,1-2H3
InChIKeyRPAVALZEVDFWTK-UHFFFAOYSA-N
XLogP2.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 146758995) is 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is COCCN1CC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)C1.
What is the InChIKey of 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is RPAVALZEVDFWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-25-12-18(11-24-25)15-3-4-16-10-23-19(8-17(16)7-15)9-20(27)21(22)13-26(14-21)5-6-28-2/h3-4,7-8,10-12H,5-6,9,13-14H2,1-2H3.
What are the key properties of 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 382.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 146758995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).