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

C20H16ClFN4O — CID 25034070

IUPACN-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine
SMILESFc1ccc(-c2noc(CCCNc3cnc4ccccc4c3)n2)c(Cl)c1
InChIInChI=1S/C20H16ClFN4O/c21-17-11-14(22)7-8-16(17)20-25-19(27-26-20)6-3-9-23-15-10-13-4-1-2-5-18(13)24-12-15/h1-2,4-5,7-8,10-12,23H,3,6,9H2
InChIKeyMWKDKMQXNVKECC-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.12
Rot. Bonds6

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

N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine (PubChem CID 25034070) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine.

Molecular Properties

Compound NameN-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine
PubChem CID25034070
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC NameN-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine
SMILESFc1ccc(-c2noc(CCCNc3cnc4ccccc4c3)n2)c(Cl)c1
InChIInChI=1S/C20H16ClFN4O/c21-17-11-14(22)7-8-16(17)20-25-19(27-26-20)6-3-9-23-15-10-13-4-1-2-5-18(13)24-12-15/h1-2,4-5,7-8,10-12,23H,3,6,9H2
InChIKeyMWKDKMQXNVKECC-UHFFFAOYSA-N
XLogP5.12
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.12
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 N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
The IUPAC name of N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine (CID 25034070) is N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine.
What is the SMILES notation for N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
The canonical SMILES for N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine is Fc1ccc(-c2noc(CCCNc3cnc4ccccc4c3)n2)c(Cl)c1.
What is the InChIKey of N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
The InChIKey is MWKDKMQXNVKECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c21-17-11-14(22)7-8-16(17)20-25-19(27-26-20)6-3-9-23-15-10-13-4-1-2-5-18(13)24-12-15/h1-2,4-5,7-8,10-12,23H,3,6,9H2.
What are the key properties of N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine?
N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine has a molecular weight of 382.83 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine is sourced from PubChem (CID 25034070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).