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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Related Compounds

6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
6-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096274
6-(4-chloro-2,6-difluoroanilino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097264
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096530
3-[3-[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
CID 59375533
9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25094963
6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 25097797
6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475364
6-(ethylamino)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 25098080
5-[(2,6-dichlorophenyl)methylamino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one;5-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one;5-(2,2-dimethylpropylamino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one;ethane
CID 143777532
5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 25227126
3-[(4-fluorophenyl)methylamino]-1H-quinoxalin-2-one
CID 47000996

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).