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

C20H14ClFN4O3 — CID 86616895

IUPAC2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H14ClFN4O3/c21-20-19(26(27)28)18(15-3-1-2-4-16(15)24-20)23-10-9-14-11-17(25-29-14)12-5-7-13(22)8-6-12/h1-8,11H,9-10H2,(H,23,24)
InChIKeyBPCFXHBUEGEVIW-UHFFFAOYSA-N
MW412.81 g/mol
LogP5.25
Rot. Bonds6

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

2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine (PubChem CID 86616895) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine
PubChem CID86616895
Molecular FormulaC20H14ClFN4O3
Molecular Weight412.81 g/mol
Exact Mass412.07
IUPAC Name2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H14ClFN4O3/c21-20-19(26(27)28)18(15-3-1-2-4-16(15)24-20)23-10-9-14-11-17(25-29-14)12-5-7-13(22)8-6-12/h1-8,11H,9-10H2,(H,23,24)
InChIKeyBPCFXHBUEGEVIW-UHFFFAOYSA-N
XLogP5.25
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.81
LogP ≤ 55.25
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-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine?
The IUPAC name of 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine (CID 86616895) is 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine is O=[N+]([O-])c1c(Cl)nc2ccccc2c1NCCc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine?
The InChIKey is BPCFXHBUEGEVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c21-20-19(26(27)28)18(15-3-1-2-4-16(15)24-20)23-10-9-14-11-17(25-29-14)12-5-7-13(22)8-6-12/h1-8,11H,9-10H2,(H,23,24).
What are the key properties of 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine?
2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine has a molecular weight of 412.81 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 86616895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).