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

C20H16ClFN4O — CID 86616896

IUPAC2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine
SMILESNc1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H16ClFN4O/c21-20-18(23)19(15-3-1-2-4-16(15)25-20)24-10-9-14-11-17(26-27-14)12-5-7-13(22)8-6-12/h1-8,11H,9-10,23H2,(H,24,25)
InChIKeyRWNYWIWHWDLRKB-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.92
Rot. Bonds5

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

2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine (PubChem CID 86616896) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine
PubChem CID86616896
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine
SMILESNc1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H16ClFN4O/c21-20-18(23)19(15-3-1-2-4-16(15)25-20)24-10-9-14-11-17(26-27-14)12-5-7-13(22)8-6-12/h1-8,11H,9-10,23H2,(H,24,25)
InChIKeyRWNYWIWHWDLRKB-UHFFFAOYSA-N
XLogP4.92
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-4-N-[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 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
The IUPAC name of 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine (CID 86616896) is 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
The canonical SMILES for 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine is Nc1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
The InChIKey is RWNYWIWHWDLRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c21-20-18(23)19(15-3-1-2-4-16(15)25-20)24-10-9-14-11-17(26-27-14)12-5-7-13(22)8-6-12/h1-8,11H,9-10,23H2,(H,24,25).
What are the key properties of 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine?
2-chloro-4-N-[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 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]quinoline-3,4-diamine is sourced from PubChem (CID 86616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).