2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

C15H19FN3O3P — CID 138468585

IUPAC2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCC1CCN(c2ncnc3cccc(F)c23)CC1
InChIInChI=1S/C15H19FN3O3P/c16-12-2-1-3-13-14(12)15(18-10-17-13)19-7-4-11(5-8-19)6-9-23(20,21)22/h1-3,10-11H,4-9H2,(H2,20,21,22)
InChIKeyXNFZVSVFIMOLHZ-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.55
Rot. Bonds4

About 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (PubChem CID 138468585) has the molecular formula C15H19FN3O3P and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
PubChem CID138468585
Molecular FormulaC15H19FN3O3P
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCC1CCN(c2ncnc3cccc(F)c23)CC1
InChIInChI=1S/C15H19FN3O3P/c16-12-2-1-3-13-14(12)15(18-10-17-13)19-7-4-11(5-8-19)6-9-23(20,21)22/h1-3,10-11H,4-9H2,(H2,20,21,22)
InChIKeyXNFZVSVFIMOLHZ-UHFFFAOYSA-N
XLogP2.55
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (CID 138468585) is 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is O=P(O)(O)CCC1CCN(c2ncnc3cccc(F)c23)CC1.
What is the InChIKey of 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The InChIKey is XNFZVSVFIMOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN3O3P/c16-12-2-1-3-13-14(12)15(18-10-17-13)19-7-4-11(5-8-19)6-9-23(20,21)22/h1-3,10-11H,4-9H2,(H2,20,21,22).
What are the key properties of 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid has a molecular weight of 339.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 138468585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).