3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate

C21H20FN3O7S — CID 87801652

IUPAC3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate
SMILESCN(C)C(=O)C[N+]1(Cc2ccc(F)cc2S(C)(=O)=O)C(=O)C(C(=O)O)=C([O-])c2ncccc21
InChIInChI=1S/C21H20FN3O7S/c1-24(2)16(26)11-25(10-12-6-7-13(22)9-15(12)33(3,31)32)14-5-4-8-23-18(14)19(27)17(20(25)28)21(29)30/h4-9H,10-11H2,1-3H3,(H-,27,28,29,30)
InChIKeyVHXPUZJSZYPGMT-UHFFFAOYSA-N
MW477.47 g/mol
LogP-0.08
Rot. Bonds6

About 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate

3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate (PubChem CID 87801652) has the molecular formula C21H20FN3O7S and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate.

Molecular Properties

Compound Name3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate
PubChem CID87801652
Molecular FormulaC21H20FN3O7S
Molecular Weight477.47 g/mol
Exact Mass477.10
IUPAC Name3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate
SMILESCN(C)C(=O)C[N+]1(Cc2ccc(F)cc2S(C)(=O)=O)C(=O)C(C(=O)O)=C([O-])c2ncccc21
InChIInChI=1S/C21H20FN3O7S/c1-24(2)16(26)11-25(10-12-6-7-13(22)9-15(12)33(3,31)32)14-5-4-8-23-18(14)19(27)17(20(25)28)21(29)30/h4-9H,10-11H2,1-3H3,(H-,27,28,29,30)
InChIKeyVHXPUZJSZYPGMT-UHFFFAOYSA-N
XLogP-0.08
TPSA144.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate?
The IUPAC name of 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate (CID 87801652) is 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate.
What is the SMILES notation for 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate?
The canonical SMILES for 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate is CN(C)C(=O)C[N+]1(Cc2ccc(F)cc2S(C)(=O)=O)C(=O)C(C(=O)O)=C([O-])c2ncccc21.
What is the InChIKey of 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate?
The InChIKey is VHXPUZJSZYPGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O7S/c1-24(2)16(26)11-25(10-12-6-7-13(22)9-15(12)33(3,31)32)14-5-4-8-23-18(14)19(27)17(20(25)28)21(29)30/h4-9H,10-11H2,1-3H3,(H-,27,28,29,30).
What are the key properties of 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate?
3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate has a molecular weight of 477.47 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-1-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridin-1-ium-4-olate is sourced from PubChem (CID 87801652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).