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

C18H17FN4O4 — CID 25072118

IUPACmethyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c2c(c(Nc3ccc(N)cc3F)cc(=O)n2C)c1=O
InChIInChI=1S/C18H17FN4O4/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,20H2,1-3H3
InChIKeyDJPUUVTWJULFJZ-UHFFFAOYSA-N
MW372.36 g/mol
LogP1.49
Rot. Bonds3

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

methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate (PubChem CID 25072118) has the molecular formula C18H17FN4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
PubChem CID25072118
Molecular FormulaC18H17FN4O4
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Namemethyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c2c(c(Nc3ccc(N)cc3F)cc(=O)n2C)c1=O
InChIInChI=1S/C18H17FN4O4/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,20H2,1-3H3
InChIKeyDJPUUVTWJULFJZ-UHFFFAOYSA-N
XLogP1.49
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate (CID 25072118) is methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate is COC(=O)c1cn(C)c2c(c(Nc3ccc(N)cc3F)cc(=O)n2C)c1=O.
What is the InChIKey of methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is DJPUUVTWJULFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4/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,20H2,1-3H3.
What are the key properties of methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate?
methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 25072118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).