methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate

C21H20FN3O5 — CID 11441337

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate
SMILESCOCCNC(=O)c1nc(C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H20FN3O5/c1-29-8-7-23-20(27)18-19(26)16-15(17(25-18)21(28)30-2)10-13(11-24-16)9-12-3-5-14(22)6-4-12/h3-6,10-11,26H,7-9H2,1-2H3,(H,23,27)
InChIKeySMXUFYPJCGEKIX-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.23
Rot. Bonds7

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate (PubChem CID 11441337) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate
PubChem CID11441337
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate
SMILESCOCCNC(=O)c1nc(C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H20FN3O5/c1-29-8-7-23-20(27)18-19(26)16-15(17(25-18)21(28)30-2)10-13(11-24-16)9-12-3-5-14(22)6-4-12/h3-6,10-11,26H,7-9H2,1-2H3,(H,23,27)
InChIKeySMXUFYPJCGEKIX-UHFFFAOYSA-N
XLogP2.23
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.23
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 methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate (CID 11441337) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate is COCCNC(=O)c1nc(C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate?
The InChIKey is SMXUFYPJCGEKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-29-8-7-23-20(27)18-19(26)16-15(17(25-18)21(28)30-2)10-13(11-24-16)9-12-3-5-14(22)6-4-12/h3-6,10-11,26H,7-9H2,1-2H3,(H,23,27).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethylcarbamoyl)-1,6-naphthyridine-5-carboxylate is sourced from PubChem (CID 11441337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).