7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

C22H22FN3O5 — CID 54679136

IUPAC7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3C(C)=O)cc2n(C)c1=O
InChIInChI=1S/C22H22FN3O5/c1-12(27)16-10-15(23)5-4-14(16)8-13-9-17-19(25-11-13)20(28)18(22(30)26(17)2)21(29)24-6-7-31-3/h4-5,9-11,28H,6-8H2,1-3H3,(H,24,29)
InChIKeyCOYCRFPCZHTMFY-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.95
Rot. Bonds7

About 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide (PubChem CID 54679136) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
PubChem CID54679136
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3C(C)=O)cc2n(C)c1=O
InChIInChI=1S/C22H22FN3O5/c1-12(27)16-10-15(23)5-4-14(16)8-13-9-17-19(25-11-13)20(28)18(22(30)26(17)2)21(29)24-6-7-31-3/h4-5,9-11,28H,6-8H2,1-3H3,(H,24,29)
InChIKeyCOYCRFPCZHTMFY-UHFFFAOYSA-N
XLogP1.95
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide (CID 54679136) is 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide is COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3C(C)=O)cc2n(C)c1=O.
What is the InChIKey of 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
The InChIKey is COYCRFPCZHTMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-12(27)16-10-15(23)5-4-14(16)8-13-9-17-19(25-11-13)20(28)18(22(30)26(17)2)21(29)24-6-7-31-3/h4-5,9-11,28H,6-8H2,1-3H3,(H,24,29).
What are the key properties of 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 54679136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).