1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C23H25FN4O2 — CID 159602400

IUPAC1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(C5COC5)CC4)cc3c2)cn1
InChIInChI=1S/C23H25FN4O2/c1-27-13-19(12-26-27)16-2-3-17-11-25-20(9-18(17)8-16)10-22(29)23(24)4-6-28(7-5-23)21-14-30-15-21/h2-3,8-9,11-13,21H,4-7,10,14-15H2,1H3
InChIKeyMLQMGGAWIXMRLK-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.95
Rot. Bonds5

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

1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 159602400) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID159602400
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(C5COC5)CC4)cc3c2)cn1
InChIInChI=1S/C23H25FN4O2/c1-27-13-19(12-26-27)16-2-3-17-11-25-20(9-18(17)8-16)10-22(29)23(24)4-6-28(7-5-23)21-14-30-15-21/h2-3,8-9,11-13,21H,4-7,10,14-15H2,1H3
InChIKeyMLQMGGAWIXMRLK-UHFFFAOYSA-N
XLogP2.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 159602400) is 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(C5COC5)CC4)cc3c2)cn1.
What is the InChIKey of 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is MLQMGGAWIXMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-27-13-19(12-26-27)16-2-3-17-11-25-20(9-18(17)8-16)10-22(29)23(24)4-6-28(7-5-23)21-14-30-15-21/h2-3,8-9,11-13,21H,4-7,10,14-15H2,1H3.
What are the key properties of 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 408.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 159602400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).