ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate

C22H20BrFN2O4 — CID 58426775

IUPACethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESC=C(C)Cn1c(=O)c(C(=O)OCC)c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C22H20BrFN2O4/c1-4-30-22(29)16-20(27)18-19(26(21(16)28)11-12(2)3)17(23)14(10-25-18)9-13-5-7-15(24)8-6-13/h5-8,10,27H,2,4,9,11H2,1,3H3
InChIKeyXAVITADCCDJHRZ-UHFFFAOYSA-N
MW475.31 g/mol
LogP4.35
Rot. Bonds6

About ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 58426775) has the molecular formula C22H20BrFN2O4 and a molecular weight of 475.31 g/mol. Its IUPAC name is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID58426775
Molecular FormulaC22H20BrFN2O4
Molecular Weight475.31 g/mol
Exact Mass474.06
IUPAC Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESC=C(C)Cn1c(=O)c(C(=O)OCC)c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C22H20BrFN2O4/c1-4-30-22(29)16-20(27)18-19(26(21(16)28)11-12(2)3)17(23)14(10-25-18)9-13-5-7-15(24)8-6-13/h5-8,10,27H,2,4,9,11H2,1,3H3
InChIKeyXAVITADCCDJHRZ-UHFFFAOYSA-N
XLogP4.35
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate (CID 58426775) is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate is C=C(C)Cn1c(=O)c(C(=O)OCC)c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c21.
What is the InChIKey of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is XAVITADCCDJHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O4/c1-4-30-22(29)16-20(27)18-19(26(21(16)28)11-12(2)3)17(23)14(10-25-18)9-13-5-7-15(24)8-6-13/h5-8,10,27H,2,4,9,11H2,1,3H3.
What are the key properties of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 475.31 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58426775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).