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

C24H22ClFN4O3 — CID 86616897

IUPACN-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C24H22ClFN4O3/c1-2-32-14-21(31)29-23-22(18-5-3-4-6-19(18)28-24(23)25)27-12-11-17-13-20(30-33-17)15-7-9-16(26)10-8-15/h3-10,13H,2,11-12,14H2,1H3,(H,27,28)(H,29,31)
InChIKeyGOTLQJSTYDHESZ-UHFFFAOYSA-N
MW468.92 g/mol
LogP5.31
Rot. Bonds9

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

N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide (PubChem CID 86616897) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide
PubChem CID86616897
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC NameN-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C24H22ClFN4O3/c1-2-32-14-21(31)29-23-22(18-5-3-4-6-19(18)28-24(23)25)27-12-11-17-13-20(30-33-17)15-7-9-16(26)10-8-15/h3-10,13H,2,11-12,14H2,1H3,(H,27,28)(H,29,31)
InChIKeyGOTLQJSTYDHESZ-UHFFFAOYSA-N
XLogP5.31
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide?
The IUPAC name of N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide (CID 86616897) is N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide is CCOCC(=O)Nc1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide?
The InChIKey is GOTLQJSTYDHESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-2-32-14-21(31)29-23-22(18-5-3-4-6-19(18)28-24(23)25)27-12-11-17-13-20(30-33-17)15-7-9-16(26)10-8-15/h3-10,13H,2,11-12,14H2,1H3,(H,27,28)(H,29,31).
What are the key properties of N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide?
N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide has a molecular weight of 468.92 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylamino]quinolin-3-yl]-2-ethoxyacetamide is sourced from PubChem (CID 86616897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).