4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde

C17H13FN2O2 — CID 6502643

IUPAC4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCc2cccc(F)c2)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H13FN2O2/c18-12-5-3-4-11(8-12)9-19-16-13-6-1-2-7-15(13)20-17(22)14(16)10-21/h1-8,10H,9H2,(H2,19,20,22)
InChIKeyNEENUQOFMIWPOF-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.09
Rot. Bonds4

About 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde

4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde (PubChem CID 6502643) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
PubChem CID6502643
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1c(NCc2cccc(F)c2)c2ccccc2[nH]c1=O
InChIInChI=1S/C17H13FN2O2/c18-12-5-3-4-11(8-12)9-19-16-13-6-1-2-7-15(13)20-17(22)14(16)10-21/h1-8,10H,9H2,(H2,19,20,22)
InChIKeyNEENUQOFMIWPOF-UHFFFAOYSA-N
XLogP3.09
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The IUPAC name of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde (CID 6502643) is 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde is O=Cc1c(NCc2cccc(F)c2)c2ccccc2[nH]c1=O.
What is the InChIKey of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The InChIKey is NEENUQOFMIWPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c18-12-5-3-4-11(8-12)9-19-16-13-6-1-2-7-15(13)20-17(22)14(16)10-21/h1-8,10H,9H2,(H2,19,20,22).
What are the key properties of 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde has a molecular weight of 296.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 6502643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).