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

C26H22FN3O5 — CID 58882976

IUPACethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3N)cc2n(C)c1=O
InChIInChI=1S/C26H22FN3O5/c1-3-34-26(33)21-23(35-25(32)16-7-5-4-6-8-16)22-20(30(2)24(21)31)12-15(14-29-22)11-17-9-10-18(27)13-19(17)28/h4-10,12-14H,3,11,28H2,1-2H3
InChIKeyVHCZHCJATGMIEA-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.64
Rot. Bonds6

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

ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 58882976) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID58882976
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Nameethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3N)cc2n(C)c1=O
InChIInChI=1S/C26H22FN3O5/c1-3-34-26(33)21-23(35-25(32)16-7-5-4-6-8-16)22-20(30(2)24(21)31)12-15(14-29-22)11-17-9-10-18(27)13-19(17)28/h4-10,12-14H,3,11,28H2,1-2H3
InChIKeyVHCZHCJATGMIEA-UHFFFAOYSA-N
XLogP3.64
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-benzyl-4-hydroxy-2-oxo-1H-1,5-naphthyridine-3-carboxylate
CID 54729995
Ethyl 4-Hydroxy-2-oxo-7-(phenylmethyl)-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54729996
Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54729997
Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54729998
Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54730000
Ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 54729999
N-hydroxy-4-[(1-methyl-2-oxo-4-pyridin-3-ylquinolin-3-yl)oxymethyl]benzamide
CID 162669488
4-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethyl)isochromene-3-carboxamide
CID 20970610
[2-[6-(3-Fluorophenyl)pyrazin-2-yl]morpholin-4-yl]-[4-(methoxymethyl)phenyl]methanone
CID 127251029
Benzyl 2-[[3-(4-fluorobenzoyl)pyridine-2-carbonyl]-methylamino]acetate
CID 10092731
Benzyl 5-(4-fluorophenyl)-7-methyl-8-oxo-1,7-naphthyridine-6-carboxylate
CID 10385595
7-[[4-fluoro-2-(methoxymethyl)phenyl]methyl]-N-(2-hydroxyethyl)-4-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 16071376

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 58882976) is ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3N)cc2n(C)c1=O.
What is the InChIKey of ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is VHCZHCJATGMIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-3-34-26(33)21-23(35-25(32)16-7-5-4-6-8-16)22-20(30(2)24(21)31)12-15(14-29-22)11-17-9-10-18(27)13-19(17)28/h4-10,12-14H,3,11,28H2,1-2H3.
What are the key properties of ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-amino-4-fluorophenyl)methyl]-4-benzoyloxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58882976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).