N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide

C20H18FN3O2 — CID 57411677

IUPACN-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C)[n+]1[O-]
InChIInChI=1S/C20H18FN3O2/c1-11-3-6-15(21)8-16(11)18-7-14-10-22-19(23-20(25)13-4-5-13)9-17(14)12(2)24(18)26/h3,6-10,13H,4-5H2,1-2H3,(H,22,23,25)
InChIKeyKNHAVVVVHAKBJV-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.64
Rot. Bonds3

About N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide

N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide (PubChem CID 57411677) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide
PubChem CID57411677
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC NameN-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C)[n+]1[O-]
InChIInChI=1S/C20H18FN3O2/c1-11-3-6-15(21)8-16(11)18-7-14-10-22-19(23-20(25)13-4-5-13)9-17(14)12(2)24(18)26/h3,6-10,13H,4-5H2,1-2H3,(H,22,23,25)
InChIKeyKNHAVVVVHAKBJV-UHFFFAOYSA-N
XLogP3.64
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide (CID 57411677) is N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide is Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C)[n+]1[O-].
What is the InChIKey of N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide?
The InChIKey is KNHAVVVVHAKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-11-3-6-15(21)8-16(11)18-7-14-10-22-19(23-20(25)13-4-5-13)9-17(14)12(2)24(18)26/h3,6-10,13H,4-5H2,1-2H3,(H,22,23,25).
What are the key properties of N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide?
N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide has a molecular weight of 351.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(5-fluoro-2-methylphenyl)-5-methyl-6-oxido-2,6-naphthyridin-6-ium-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 57411677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).