methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate

C18H15FIN3O4 — CID 25072119

IUPACmethyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIInChI=1S/C18H15FIN3O4/c1-22-8-10(18(26)27-3)16(25)15-13(7-14(24)23(2)17(15)22)21-12-5-4-9(20)6-11(12)19/h4-8,21H,1-3H3
InChIKeyLZQSNICXIMGWAN-UHFFFAOYSA-N
MW483.24 g/mol
LogP2.51
Rot. Bonds3

About methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate

methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate (PubChem CID 25072119) has the molecular formula C18H15FIN3O4 and a molecular weight of 483.24 g/mol. Its IUPAC name is methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
PubChem CID25072119
Molecular FormulaC18H15FIN3O4
Molecular Weight483.24 g/mol
Exact Mass483.01
IUPAC Namemethyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIInChI=1S/C18H15FIN3O4/c1-22-8-10(18(26)27-3)16(25)15-13(7-14(24)23(2)17(15)22)21-12-5-4-9(20)6-11(12)19/h4-8,21H,1-3H3
InChIKeyLZQSNICXIMGWAN-UHFFFAOYSA-N
XLogP2.51
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate with MolForge

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Related Compounds

5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid
CID 25072121
methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
CID 25072118
methyl 5-(2-fluoro-4-nitrosoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
CID 88882923
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620
6-(2-aminoethoxy)-4-(2-fluoro-4-iodoanilino)-1-methyl-1,6-naphthyridine-2,5-dione
CID 143711373
3-(2-aminoethoxy)-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24966788
dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
CID 10438979
methyl 4-(2-fluoro-4-iodoanilino)-2-methyl-6-oxo-1,5-dihydropyridazine-3-carboxylate
CID 68807597
5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one
CID 59469169
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate (CID 25072119) is methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate is COC(=O)c1cn(C)c2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O.
What is the InChIKey of methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is LZQSNICXIMGWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FIN3O4/c1-22-8-10(18(26)27-3)16(25)15-13(7-14(24)23(2)17(15)22)21-12-5-4-9(20)6-11(12)19/h4-8,21H,1-3H3.
What are the key properties of methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 483.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 25072119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).