2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine

C19H12ClFN4O3 — CID 86616889

IUPAC2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H12ClFN4O3/c20-19-18(25(26)27)17(14-3-1-2-4-15(14)23-19)22-10-13-9-16(24-28-13)11-5-7-12(21)8-6-11/h1-9H,10H2,(H,22,23)
InChIKeyJKBPZGHKEOYYGV-UHFFFAOYSA-N
MW398.78 g/mol
LogP5.20
Rot. Bonds5

About 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine

2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine (PubChem CID 86616889) has the molecular formula C19H12ClFN4O3 and a molecular weight of 398.78 g/mol. Its IUPAC name is 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine
PubChem CID86616889
Molecular FormulaC19H12ClFN4O3
Molecular Weight398.78 g/mol
Exact Mass398.06
IUPAC Name2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H12ClFN4O3/c20-19-18(25(26)27)17(14-3-1-2-4-15(14)23-19)22-10-13-9-16(24-28-13)11-5-7-12(21)8-6-11/h1-9H,10H2,(H,22,23)
InChIKeyJKBPZGHKEOYYGV-UHFFFAOYSA-N
XLogP5.20
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.78
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine?
The IUPAC name of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine (CID 86616889) is 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine is O=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine?
The InChIKey is JKBPZGHKEOYYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O3/c20-19-18(25(26)27)17(14-3-1-2-4-15(14)23-19)22-10-13-9-16(24-28-13)11-5-7-12(21)8-6-11/h1-9H,10H2,(H,22,23).
What are the key properties of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine?
2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine has a molecular weight of 398.78 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 86616889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).