2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride

C23H24ClFN4O2 — CID 169006597

IUPAC2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride
SMILESCN1CCC(CNc2ncnc3c(OCC(=O)Cl)cc(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C23H24ClFN4O2/c1-29-8-6-15(7-9-29)12-26-23-19-10-17(16-2-4-18(25)5-3-16)11-20(31-13-21(24)30)22(19)27-14-28-23/h2-5,10-11,14-15H,6-9,12-13H2,1H3,(H,26,27,28)
InChIKeyXIRAVBDJEQPQBK-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.33
Rot. Bonds7

About 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride

2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride (PubChem CID 169006597) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride
PubChem CID169006597
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride
SMILESCN1CCC(CNc2ncnc3c(OCC(=O)Cl)cc(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C23H24ClFN4O2/c1-29-8-6-15(7-9-29)12-26-23-19-10-17(16-2-4-18(25)5-3-16)11-20(31-13-21(24)30)22(19)27-14-28-23/h2-5,10-11,14-15H,6-9,12-13H2,1H3,(H,26,27,28)
InChIKeyXIRAVBDJEQPQBK-UHFFFAOYSA-N
XLogP4.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
The IUPAC name of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride (CID 169006597) is 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
The canonical SMILES for 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride is CN1CCC(CNc2ncnc3c(OCC(=O)Cl)cc(-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
The InChIKey is XIRAVBDJEQPQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-29-8-6-15(7-9-29)12-26-23-19-10-17(16-2-4-18(25)5-3-16)11-20(31-13-21(24)30)22(19)27-14-28-23/h2-5,10-11,14-15H,6-9,12-13H2,1H3,(H,26,27,28).
What are the key properties of 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride?
2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride has a molecular weight of 442.92 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride is sourced from PubChem (CID 169006597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).