2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone

C22H22FN3O — CID 158589955

IUPAC2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(C(=O)Cc2cc3cc(-c4cncc(F)c4)ccc3cn2)CC1
InChIInChI=1S/C22H22FN3O/c1-26-6-4-15(5-7-26)22(27)11-21-10-18-8-16(2-3-17(18)13-25-21)19-9-20(23)14-24-12-19/h2-3,8-10,12-15H,4-7,11H2,1H3
InChIKeyNSLMSAARXUBWEV-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.89
Rot. Bonds4

About 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone

2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone (PubChem CID 158589955) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
PubChem CID158589955
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(C(=O)Cc2cc3cc(-c4cncc(F)c4)ccc3cn2)CC1
InChIInChI=1S/C22H22FN3O/c1-26-6-4-15(5-7-26)22(27)11-21-10-18-8-16(2-3-17(18)13-25-21)19-9-20(23)14-24-12-19/h2-3,8-10,12-15H,4-7,11H2,1H3
InChIKeyNSLMSAARXUBWEV-UHFFFAOYSA-N
XLogP3.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone (CID 158589955) is 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone is CN1CCC(C(=O)Cc2cc3cc(-c4cncc(F)c4)ccc3cn2)CC1.
What is the InChIKey of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is NSLMSAARXUBWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-26-6-4-15(5-7-26)22(27)11-21-10-18-8-16(2-3-17(18)13-25-21)19-9-20(23)14-24-12-19/h2-3,8-10,12-15H,4-7,11H2,1H3.
What are the key properties of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone?
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 363.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 158589955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).