4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol

C21H20FN5O3 — CID 155092106

IUPAC4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol
SMILESNCCOCCOc1cccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc12
InChIInChI=1S/C21H20FN5O3/c22-16-12-15(5-7-19(16)28)27-13-18(25-26-27)17-6-4-14-2-1-3-20(21(14)24-17)30-11-10-29-9-8-23/h1-7,12-13,28H,8-11,23H2
InChIKeyOKQSPKDYTVEQPD-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.68
Rot. Bonds8

About 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol

4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol (PubChem CID 155092106) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol
PubChem CID155092106
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol
SMILESNCCOCCOc1cccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc12
InChIInChI=1S/C21H20FN5O3/c22-16-12-15(5-7-19(16)28)27-13-18(25-26-27)17-6-4-14-2-1-3-20(21(14)24-17)30-11-10-29-9-8-23/h1-7,12-13,28H,8-11,23H2
InChIKeyOKQSPKDYTVEQPD-UHFFFAOYSA-N
XLogP2.68
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol?
The IUPAC name of 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol (CID 155092106) is 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol.
What is the SMILES notation for 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol?
The canonical SMILES for 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol is NCCOCCOc1cccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc12.
What is the InChIKey of 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol?
The InChIKey is OKQSPKDYTVEQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-16-12-15(5-7-19(16)28)27-13-18(25-26-27)17-6-4-14-2-1-3-20(21(14)24-17)30-11-10-29-9-8-23/h1-7,12-13,28H,8-11,23H2.
What are the key properties of 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol?
4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol has a molecular weight of 409.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[2-(2-aminoethoxy)ethoxy]quinolin-2-yl]triazol-1-yl]-2-fluorophenol is sourced from PubChem (CID 155092106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).