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

C26H27FN6O — CID 148905755

IUPAC1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cncc1-c1ccc2cnc(CC(=O)c3ccnc(N4CCN(CCF)CC4)c3)cc2c1
InChIInChI=1S/C26H27FN6O/c1-31-18-28-17-24(31)19-2-3-21-16-30-23(13-22(21)12-19)15-25(34)20-4-6-29-26(14-20)33-10-8-32(7-5-27)9-11-33/h2-4,6,12-14,16-18H,5,7-11,15H2,1H3
InChIKeyPHQNDKMFXNAEKA-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.55
Rot. Bonds7

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

1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 148905755) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID148905755
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cncc1-c1ccc2cnc(CC(=O)c3ccnc(N4CCN(CCF)CC4)c3)cc2c1
InChIInChI=1S/C26H27FN6O/c1-31-18-28-17-24(31)19-2-3-21-16-30-23(13-22(21)12-19)15-25(34)20-4-6-29-26(14-20)33-10-8-32(7-5-27)9-11-33/h2-4,6,12-14,16-18H,5,7-11,15H2,1H3
InChIKeyPHQNDKMFXNAEKA-UHFFFAOYSA-N
XLogP3.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (CID 148905755) is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cncc1-c1ccc2cnc(CC(=O)c3ccnc(N4CCN(CCF)CC4)c3)cc2c1.
What is the InChIKey of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is PHQNDKMFXNAEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-31-18-28-17-24(31)19-2-3-21-16-30-23(13-22(21)12-19)15-25(34)20-4-6-29-26(14-20)33-10-8-32(7-5-27)9-11-33/h2-4,6,12-14,16-18H,5,7-11,15H2,1H3.
What are the key properties of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 458.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 148905755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).