4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde

C20H14FN3O2 — CID 145475445

IUPAC4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde
SMILESO=Cc1ccc(CNc2nc3cc[nH]c(=O)c3c3cc(F)ccc23)cc1
InChIInChI=1S/C20H14FN3O2/c21-14-5-6-15-16(9-14)18-17(7-8-22-20(18)26)24-19(15)23-10-12-1-3-13(11-25)4-2-12/h1-9,11H,10H2,(H,22,26)(H,23,24)
InChIKeyOQVGOYOSNQVQLD-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.64
Rot. Bonds4

About 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde

4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde (PubChem CID 145475445) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde
PubChem CID145475445
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde
SMILESO=Cc1ccc(CNc2nc3cc[nH]c(=O)c3c3cc(F)ccc23)cc1
InChIInChI=1S/C20H14FN3O2/c21-14-5-6-15-16(9-14)18-17(7-8-22-20(18)26)24-19(15)23-10-12-1-3-13(11-25)4-2-12/h1-9,11H,10H2,(H,22,26)(H,23,24)
InChIKeyOQVGOYOSNQVQLD-UHFFFAOYSA-N
XLogP3.64
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde?
The IUPAC name of 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde (CID 145475445) is 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde.
What is the SMILES notation for 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde?
The canonical SMILES for 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde is O=Cc1ccc(CNc2nc3cc[nH]c(=O)c3c3cc(F)ccc23)cc1.
What is the InChIKey of 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde?
The InChIKey is OQVGOYOSNQVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c21-14-5-6-15-16(9-14)18-17(7-8-22-20(18)26)24-19(15)23-10-12-1-3-13(11-25)4-2-12/h1-9,11H,10H2,(H,22,26)(H,23,24).
What are the key properties of 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde?
4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde has a molecular weight of 347.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde is sourced from PubChem (CID 145475445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).