ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate

C22H23FN2O4 — CID 54729998

IUPACethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(C)C)c1=O
InChIInChI=1S/C22H23FN2O4/c1-4-29-22(28)18-20(26)19-17(25(21(18)27)12-13(2)3)10-15(11-24-19)9-14-5-7-16(23)8-6-14/h5-8,10-11,13,26H,4,9,12H2,1-3H3
InChIKeyKRYVNTJDBBXABD-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.66
Rot. Bonds6

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

ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 54729998) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID54729998
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Nameethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(C)C)c1=O
InChIInChI=1S/C22H23FN2O4/c1-4-29-22(28)18-20(26)19-17(25(21(18)27)12-13(2)3)10-15(11-24-19)9-14-5-7-16(23)8-6-14/h5-8,10-11,13,26H,4,9,12H2,1-3H3
InChIKeyKRYVNTJDBBXABD-UHFFFAOYSA-N
XLogP3.66
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate (CID 54729998) is ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(C)C)c1=O.
What is the InChIKey of ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is KRYVNTJDBBXABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-4-29-22(28)18-20(26)19-17(25(21(18)27)12-13(2)3)10-15(11-24-19)9-14-5-7-16(23)8-6-14/h5-8,10-11,13,26H,4,9,12H2,1-3H3.
What are the key properties of ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 54729998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).