1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

C22H25FN4O — CID 158091038

IUPAC1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cncc1-c1ccc2cnc(CC(=O)C3CCN(CCF)CC3)cc2c1
InChIInChI=1S/C22H25FN4O/c1-26-15-24-14-21(26)17-2-3-18-13-25-20(11-19(18)10-17)12-22(28)16-4-7-27(8-5-16)9-6-23/h2-3,10-11,13-16H,4-9,12H2,1H3
InChIKeyFOCIDBNUCWVZFS-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.43
Rot. Bonds6

About 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 158091038) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID158091038
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cncc1-c1ccc2cnc(CC(=O)C3CCN(CCF)CC3)cc2c1
InChIInChI=1S/C22H25FN4O/c1-26-15-24-14-21(26)17-2-3-18-13-25-20(11-19(18)10-17)12-22(28)16-4-7-27(8-5-16)9-6-23/h2-3,10-11,13-16H,4-9,12H2,1H3
InChIKeyFOCIDBNUCWVZFS-UHFFFAOYSA-N
XLogP3.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (CID 158091038) is 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cncc1-c1ccc2cnc(CC(=O)C3CCN(CCF)CC3)cc2c1.
What is the InChIKey of 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is FOCIDBNUCWVZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-26-15-24-14-21(26)17-2-3-18-13-25-20(11-19(18)10-17)12-22(28)16-4-7-27(8-5-16)9-6-23/h2-3,10-11,13-16H,4-9,12H2,1H3.
What are the key properties of 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 380.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158091038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).