2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

C18H25FN3O4P — CID 165150097

IUPAC2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCC(C)Oc1c(F)ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIInChI=1S/C18H25FN3O4P/c1-12(2)26-17-15(19)4-3-14-16(17)20-11-21-18(14)22-8-5-13(6-9-22)7-10-27(23,24)25/h3-4,11-13H,5-10H2,1-2H3,(H2,23,24,25)
InChIKeyOXEZVIJMYHQJJR-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.34
Rot. Bonds6

About 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (PubChem CID 165150097) has the molecular formula C18H25FN3O4P and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
PubChem CID165150097
Molecular FormulaC18H25FN3O4P
Molecular Weight397.39 g/mol
Exact Mass397.16
IUPAC Name2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCC(C)Oc1c(F)ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIInChI=1S/C18H25FN3O4P/c1-12(2)26-17-15(19)4-3-14-16(17)20-11-21-18(14)22-8-5-13(6-9-22)7-10-27(23,24)25/h3-4,11-13H,5-10H2,1-2H3,(H2,23,24,25)
InChIKeyOXEZVIJMYHQJJR-UHFFFAOYSA-N
XLogP3.34
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (CID 165150097) is 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is CC(C)Oc1c(F)ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12.
What is the InChIKey of 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The InChIKey is OXEZVIJMYHQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN3O4P/c1-12(2)26-17-15(19)4-3-14-16(17)20-11-21-18(14)22-8-5-13(6-9-22)7-10-27(23,24)25/h3-4,11-13H,5-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid has a molecular weight of 397.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 165150097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).