2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

C26H26FN3O3 — CID 56593950

IUPAC2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O
InChIInChI=1S/C26H26FN3O3/c1-32-25-5-2-4-18(26(25)31)17-28-13-3-14-29-23-12-15-30-24-16-21(10-11-22(23)24)33-20-8-6-19(27)7-9-20/h2,4-12,15-16,28,31H,3,13-14,17H2,1H3,(H,29,30)
InChIKeyHBFIUWDMPJUYSQ-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.47
Rot. Bonds10

About 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (PubChem CID 56593950) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
PubChem CID56593950
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O
InChIInChI=1S/C26H26FN3O3/c1-32-25-5-2-4-18(26(25)31)17-28-13-3-14-29-23-12-15-30-24-16-21(10-11-22(23)24)33-20-8-6-19(27)7-9-20/h2,4-12,15-16,28,31H,3,13-14,17H2,1H3,(H,29,30)
InChIKeyHBFIUWDMPJUYSQ-UHFFFAOYSA-N
XLogP5.47
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (CID 56593950) is 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O.
What is the InChIKey of 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The InChIKey is HBFIUWDMPJUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-32-25-5-2-4-18(26(25)31)17-28-13-3-14-29-23-12-15-30-24-16-21(10-11-22(23)24)33-20-8-6-19(27)7-9-20/h2,4-12,15-16,28,31H,3,13-14,17H2,1H3,(H,29,30).
What are the key properties of 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol has a molecular weight of 447.51 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[7-(4-fluorophenoxy)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 56593950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).