4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine

C20H16ClFN4O — CID 91089789

IUPAC4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine
SMILESNc1cnc2ccccc2c1NCC(Cl)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H16ClFN4O/c21-15(19-9-18(26-27-19)12-5-7-13(22)8-6-12)10-25-20-14-3-1-2-4-17(14)24-11-16(20)23/h1-9,11,15H,10,23H2,(H,24,25)
InChIKeyLNJKPPOYRVAKCU-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.00
Rot. Bonds5

About 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine

4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine (PubChem CID 91089789) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine
PubChem CID91089789
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine
SMILESNc1cnc2ccccc2c1NCC(Cl)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H16ClFN4O/c21-15(19-9-18(26-27-19)12-5-7-13(22)8-6-12)10-25-20-14-3-1-2-4-17(14)24-11-16(20)23/h1-9,11,15H,10,23H2,(H,24,25)
InChIKeyLNJKPPOYRVAKCU-UHFFFAOYSA-N
XLogP5.00
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
The IUPAC name of 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine (CID 91089789) is 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
The canonical SMILES for 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine is Nc1cnc2ccccc2c1NCC(Cl)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
The InChIKey is LNJKPPOYRVAKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c21-15(19-9-18(26-27-19)12-5-7-13(22)8-6-12)10-25-20-14-3-1-2-4-17(14)24-11-16(20)23/h1-9,11,15H,10,23H2,(H,24,25).
What are the key properties of 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine has a molecular weight of 382.83 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine is sourced from PubChem (CID 91089789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).