2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone

C21H23FN4O — CID 152966257

IUPAC2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)c(F)cc3cn2)CC1
InChIInChI=1S/C21H23FN4O/c1-25-5-3-14(4-6-25)21(27)10-18-7-15-8-19(17-12-24-26(2)13-17)20(22)9-16(15)11-23-18/h7-9,11-14H,3-6,10H2,1-2H3
InChIKeyUROLBHLMDVNRMU-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.23
Rot. Bonds4

About 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone

2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone (PubChem CID 152966257) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
PubChem CID152966257
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)c(F)cc3cn2)CC1
InChIInChI=1S/C21H23FN4O/c1-25-5-3-14(4-6-25)21(27)10-18-7-15-8-19(17-12-24-26(2)13-17)20(22)9-16(15)11-23-18/h7-9,11-14H,3-6,10H2,1-2H3
InChIKeyUROLBHLMDVNRMU-UHFFFAOYSA-N
XLogP3.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone (CID 152966257) is 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone is CN1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)c(F)cc3cn2)CC1.
What is the InChIKey of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is UROLBHLMDVNRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-25-5-3-14(4-6-25)21(27)10-18-7-15-8-19(17-12-24-26(2)13-17)20(22)9-16(15)11-23-18/h7-9,11-14H,3-6,10H2,1-2H3.
What are the key properties of 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 366.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 152966257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).