3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride

C22H21Cl2FN2 — CID 19036001

IUPAC3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride
SMILESCl.Cl.Fc1cccc(-c2cnc3ccc(C#CCN4CCCC4)cc3c2)c1
InChIInChI=1S/C22H19FN2.2ClH/c23-21-7-3-6-18(15-21)20-14-19-13-17(8-9-22(19)24-16-20)5-4-12-25-10-1-2-11-25;;/h3,6-9,13-16H,1-2,10-12H2;2*1H
InChIKeyAIJRTMZMGZASHS-UHFFFAOYSA-N
MW403.33 g/mol
LogP5.33
Rot. Bonds2

About 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride

3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride (PubChem CID 19036001) has the molecular formula C22H21Cl2FN2 and a molecular weight of 403.33 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride
PubChem CID19036001
Molecular FormulaC22H21Cl2FN2
Molecular Weight403.33 g/mol
Exact Mass402.11
IUPAC Name3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride
SMILESCl.Cl.Fc1cccc(-c2cnc3ccc(C#CCN4CCCC4)cc3c2)c1
InChIInChI=1S/C22H19FN2.2ClH/c23-21-7-3-6-18(15-21)20-14-19-13-17(8-9-22(19)24-16-20)5-4-12-25-10-1-2-11-25;;/h3,6-9,13-16H,1-2,10-12H2;2*1H
InChIKeyAIJRTMZMGZASHS-UHFFFAOYSA-N
XLogP5.33
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride?
The IUPAC name of 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride (CID 19036001) is 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride.
What is the SMILES notation for 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride?
The canonical SMILES for 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride is Cl.Cl.Fc1cccc(-c2cnc3ccc(C#CCN4CCCC4)cc3c2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride?
The InChIKey is AIJRTMZMGZASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2.2ClH/c23-21-7-3-6-18(15-21)20-14-19-13-17(8-9-22(19)24-16-20)5-4-12-25-10-1-2-11-25;;/h3,6-9,13-16H,1-2,10-12H2;2*1H.
What are the key properties of 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride?
3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride has a molecular weight of 403.33 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinoline;dihydrochloride is sourced from PubChem (CID 19036001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).