ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

C31H24F5N3O6 — CID 143931773

IUPACethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(C)c2n(CC(F)(CN2C(=O)c3ccccc3C2=O)C(F)(F)F)c1=O
InChIInChI=1S/C31H24F5N3O6/c1-3-45-29(44)22-25(40)23-24(16(2)18(13-37-23)12-17-8-10-19(32)11-9-17)38(28(22)43)14-30(33,31(34,35)36)15-39-26(41)20-6-4-5-7-21(20)27(39)42/h4-11,13,40H,3,12,14-15H2,1-2H3
InChIKeyUCACUCMUZLBRJA-UHFFFAOYSA-N
MW629.54 g/mol
LogP4.88
Rot. Bonds8

About ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 143931773) has the molecular formula C31H24F5N3O6 and a molecular weight of 629.54 g/mol. Its IUPAC name is ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID143931773
Molecular FormulaC31H24F5N3O6
Molecular Weight629.54 g/mol
Exact Mass629.16
IUPAC Nameethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(C)c2n(CC(F)(CN2C(=O)c3ccccc3C2=O)C(F)(F)F)c1=O
InChIInChI=1S/C31H24F5N3O6/c1-3-45-29(44)22-25(40)23-24(16(2)18(13-37-23)12-17-8-10-19(32)11-9-17)38(28(22)43)14-30(33,31(34,35)36)15-39-26(41)20-6-4-5-7-21(20)27(39)42/h4-11,13,40H,3,12,14-15H2,1-2H3
InChIKeyUCACUCMUZLBRJA-UHFFFAOYSA-N
XLogP4.88
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54730000
Ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882906
Ethyl 7-(4-fluorobenzyl)-4-hydroxy-2-oxo-1-[2-oxopyrrolidin-1-yl ethyl]-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 58882907
Ethyl 7-[(3,4-difluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882913
Ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 58882934
Ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882953
2-[(8-Benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid
CID 58882972
Ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882976
Ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59158246
Ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate
CID 59158271
Ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
CID 59158274
8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 59158276

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 143931773) is ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(C)c2n(CC(F)(CN2C(=O)c3ccccc3C2=O)C(F)(F)F)c1=O.
What is the InChIKey of ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is UCACUCMUZLBRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F5N3O6/c1-3-45-29(44)22-25(40)23-24(16(2)18(13-37-23)12-17-8-10-19(32)11-9-17)38(28(22)43)14-30(33,31(34,35)36)15-39-26(41)20-6-4-5-7-21(20)27(39)42/h4-11,13,40H,3,12,14-15H2,1-2H3.
What are the key properties of ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 629.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,3,3-tetrafluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 143931773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).