6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine

C20H15Cl2FN4O — CID 25034209

IUPAC6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine
SMILESFc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIInChI=1S/C20H15Cl2FN4O/c21-13-3-6-18-12(8-13)9-15(11-25-18)24-7-1-2-19-26-20(27-28-19)16-5-4-14(23)10-17(16)22/h3-6,8-11,24H,1-2,7H2
InChIKeyQIYABHDIJFHOEJ-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.78
Rot. Bonds6

About 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine

6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine (PubChem CID 25034209) has the molecular formula C20H15Cl2FN4O and a molecular weight of 417.27 g/mol. Its IUPAC name is 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine
PubChem CID25034209
Molecular FormulaC20H15Cl2FN4O
Molecular Weight417.27 g/mol
Exact Mass416.06
IUPAC Name6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine
SMILESFc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIInChI=1S/C20H15Cl2FN4O/c21-13-3-6-18-12(8-13)9-15(11-25-18)24-7-1-2-19-26-20(27-28-19)16-5-4-14(23)10-17(16)22/h3-6,8-11,24H,1-2,7H2
InChIKeyQIYABHDIJFHOEJ-UHFFFAOYSA-N
XLogP5.78
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
The IUPAC name of 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine (CID 25034209) is 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine.
What is the SMILES notation for 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
The canonical SMILES for 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine is Fc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1.
What is the InChIKey of 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
The InChIKey is QIYABHDIJFHOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O/c21-13-3-6-18-12(8-13)9-15(11-25-18)24-7-1-2-19-26-20(27-28-19)16-5-4-14(23)10-17(16)22/h3-6,8-11,24H,1-2,7H2.
What are the key properties of 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine has a molecular weight of 417.27 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine is sourced from PubChem (CID 25034209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).