2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid

C22H24FN4O7P — CID 69178142

IUPAC2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid
SMILESCN(C)C(=O)Cn1c(=O)c(C(=O)NCCP(=O)(O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C22H24FN4O7P/c1-26(2)17(28)12-27-16-10-14(9-13-3-5-15(23)6-4-13)11-25-19(16)20(29)18(22(27)31)21(30)24-7-8-35(32,33)34/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,24,30)(H2,32,33,34)
InChIKeyREPGNTWULILUCV-UHFFFAOYSA-N
MW506.43 g/mol
LogP0.83
Rot. Bonds8

About 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid

2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid (PubChem CID 69178142) has the molecular formula C22H24FN4O7P and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid
PubChem CID69178142
Molecular FormulaC22H24FN4O7P
Molecular Weight506.43 g/mol
Exact Mass506.14
IUPAC Name2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid
SMILESCN(C)C(=O)Cn1c(=O)c(C(=O)NCCP(=O)(O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C22H24FN4O7P/c1-26(2)17(28)12-27-16-10-14(9-13-3-5-15(23)6-4-13)11-25-19(16)20(29)18(22(27)31)21(30)24-7-8-35(32,33)34/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,24,30)(H2,32,33,34)
InChIKeyREPGNTWULILUCV-UHFFFAOYSA-N
XLogP0.83
TPSA162.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid?
The IUPAC name of 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid (CID 69178142) is 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid is CN(C)C(=O)Cn1c(=O)c(C(=O)NCCP(=O)(O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid?
The InChIKey is REPGNTWULILUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN4O7P/c1-26(2)17(28)12-27-16-10-14(9-13-3-5-15(23)6-4-13)11-25-19(16)20(29)18(22(27)31)21(30)24-7-8-35(32,33)34/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,24,30)(H2,32,33,34).
What are the key properties of 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid?
2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid has a molecular weight of 506.43 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid is sourced from PubChem (CID 69178142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).