N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide

C23H20ClFN4O3 — CID 86616894

About N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide

N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide (PubChem CID 86616894) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide
• PubChem CID: 86616894
• Molecular Formula: C23H20ClFN4O3
• Molecular Weight: 454.89 g/mol
• Exact Mass: 454.12
• IUPAC Name: N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide
• SMILES: CCOCC(=O)Nc1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1
• InChI: InChI=1S/C23H20ClFN4O3/c1-2-31-13-20(30)28-22-21(17-5-3-4-6-18(17)27-23(22)24)26-12-16-11-19(29-32-16)14-7-9-15(25)10-8-14/h3-11H,2,12-13H2,1H3,(H,26,27)(H,28,30)
• InChIKey: MWIWYFMZLUSMRU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide?

The IUPAC name of N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide (CID 86616894) is N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide is CCOCC(=O)Nc1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1.

What is the InChIKey of N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide?

The InChIKey is MWIWYFMZLUSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c1-2-31-13-20(30)28-22-21(17-5-3-4-6-18(17)27-23(22)24)26-12-16-11-19(29-32-16)14-7-9-15(25)10-8-14/h3-11H,2,12-13H2,1H3,(H,26,27)(H,28,30).

What are the key properties of N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide?

N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide has a molecular weight of 454.89 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]quinolin-3-yl]-2-ethoxyacetamide is sourced from PubChem (CID 86616894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).