2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol

C18H21FN2O2 — CID 25026934

IUPAC2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol
SMILESCNc1ccc(/C=C/c2ccc(OCC(CO)C[18F])nc2)cc1
InChIInChI=1S/C18H21FN2O2/c1-20-17-7-4-14(5-8-17)2-3-15-6-9-18(21-11-15)23-13-16(10-19)12-22/h2-9,11,16,20,22H,10,12-13H2,1H3/b3-2+/i19-1
InChIKeyGXEJJEHGVYIZKU-JLYKJTJJSA-N
MW315.38 g/mol
LogP3.25
Rot. Bonds8

About 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol

2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol (PubChem CID 25026934) has the molecular formula C18H21FN2O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol.

Molecular Properties

Compound Name2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol
PubChem CID25026934
Molecular FormulaC18H21FN2O2
Molecular Weight315.38 g/mol
Exact Mass315.16
IUPAC Name2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol
SMILESCNc1ccc(/C=C/c2ccc(OCC(CO)C[18F])nc2)cc1
InChIInChI=1S/C18H21FN2O2/c1-20-17-7-4-14(5-8-17)2-3-15-6-9-18(21-11-15)23-13-16(10-19)12-22/h2-9,11,16,20,22H,10,12-13H2,1H3/b3-2+/i19-1
InChIKeyGXEJJEHGVYIZKU-JLYKJTJJSA-N
XLogP3.25
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol?
The IUPAC name of 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol (CID 25026934) is 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol.
What is the SMILES notation for 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol?
The canonical SMILES for 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol is CNc1ccc(/C=C/c2ccc(OCC(CO)C[18F])nc2)cc1.
What is the InChIKey of 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol?
The InChIKey is GXEJJEHGVYIZKU-JLYKJTJJSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-20-17-7-4-14(5-8-17)2-3-15-6-9-18(21-11-15)23-13-16(10-19)12-22/h2-9,11,16,20,22H,10,12-13H2,1H3/b3-2+/i19-1.
What are the key properties of 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol?
2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol has a molecular weight of 315.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((18F)fluoromethyl)-3-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 25026934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).