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

C21H18BrFN2O4 — CID 59158366

IUPACethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C21H18BrFN2O4/c1-3-9-25-18-16(22)13(10-12-5-7-14(23)8-6-12)11-24-17(18)19(26)15(20(25)27)21(28)29-4-2/h3,5-8,11,26H,1,4,9-10H2,2H3
InChIKeyIHIBZDRATAZPIQ-UHFFFAOYSA-N
MW461.29 g/mol
LogP3.96
Rot. Bonds6

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

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate (PubChem CID 59158366) has the molecular formula C21H18BrFN2O4 and a molecular weight of 461.29 g/mol. Its IUPAC name is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate
PubChem CID59158366
Molecular FormulaC21H18BrFN2O4
Molecular Weight461.29 g/mol
Exact Mass460.04
IUPAC Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C21H18BrFN2O4/c1-3-9-25-18-16(22)13(10-12-5-7-14(23)8-6-12)11-24-17(18)19(26)15(20(25)27)21(28)29-4-2/h3,5-8,11,26H,1,4,9-10H2,2H3
InChIKeyIHIBZDRATAZPIQ-UHFFFAOYSA-N
XLogP3.96
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.96
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-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate (CID 59158366) is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate is C=CCn1c(=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-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
The InChIKey is IHIBZDRATAZPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O4/c1-3-9-25-18-16(22)13(10-12-5-7-14(23)8-6-12)11-24-17(18)19(26)15(20(25)27)21(28)29-4-2/h3,5-8,11,26H,1,4,9-10H2,2H3.
What are the key properties of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate has a molecular weight of 461.29 g/mol, XLogP of 3.96, 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-2-oxo-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59158366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).