methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate

C27H20FN5O5 — CID 50833374

IUPACmethyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(F)c4)no3)c(=O)c3ccc(C)nc32)cc1
InChIInChI=1S/C27H20FN5O5/c1-15-6-11-20-23(35)21(26-31-24(32-38-26)17-4-3-5-18(28)12-17)13-33(25(20)29-15)14-22(34)30-19-9-7-16(8-10-19)27(36)37-2/h3-13H,14H2,1-2H3,(H,30,34)
InChIKeyLHFOESFJYCKZCW-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.99
Rot. Bonds6

About methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate (PubChem CID 50833374) has the molecular formula C27H20FN5O5 and a molecular weight of 513.49 g/mol. Its IUPAC name is methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate
PubChem CID50833374
Molecular FormulaC27H20FN5O5
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Namemethyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(F)c4)no3)c(=O)c3ccc(C)nc32)cc1
InChIInChI=1S/C27H20FN5O5/c1-15-6-11-20-23(35)21(26-31-24(32-38-26)17-4-3-5-18(28)12-17)13-33(25(20)29-15)14-22(34)30-19-9-7-16(8-10-19)27(36)37-2/h3-13H,14H2,1-2H3,(H,30,34)
InChIKeyLHFOESFJYCKZCW-UHFFFAOYSA-N
XLogP3.99
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-fluorophenyl)-2-[7-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 50833300
N-(2,5-dimethylphenyl)-2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 50833428
N-(4-ethylphenyl)-2-[7-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 50833388
N-(3-fluoro-4-methylphenyl)-2-[7-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 50833218
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 50833367
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(2-methylphenyl)acetamide
CID 50833410
N-[(3-methoxyphenyl)methyl]-2-[7-methyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 50833394
N-(2-ethylphenyl)-2-[7-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 50833323
N-[(3-methoxyphenyl)methyl]-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 50833391
N-[(2-chlorophenyl)methyl]-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 166596701
methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940977
2-[3-(4-fluorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 20929649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate (CID 50833374) is methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(F)c4)no3)c(=O)c3ccc(C)nc32)cc1.
What is the InChIKey of methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate?
The InChIKey is LHFOESFJYCKZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O5/c1-15-6-11-20-23(35)21(26-31-24(32-38-26)17-4-3-5-18(28)12-17)13-33(25(20)29-15)14-22(34)30-19-9-7-16(8-10-19)27(36)37-2/h3-13H,14H2,1-2H3,(H,30,34).
What are the key properties of methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate has a molecular weight of 513.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50833374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).