ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C18H11ClF3N3O4 — CID 54467666

IUPACethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(NC=O)c(F)cc2F)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H11ClF3N3O4/c1-2-29-18(28)9-6-25(14-5-13(23-7-26)10(20)4-11(14)21)17-8(15(9)27)3-12(22)16(19)24-17/h3-7H,2H2,1H3,(H,23,26)
InChIKeyXGBWSGSFWFLFHD-UHFFFAOYSA-N
MW425.75 g/mol
LogP3.20
Rot. Bonds5

About ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 54467666) has the molecular formula C18H11ClF3N3O4 and a molecular weight of 425.75 g/mol. Its IUPAC name is ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID54467666
Molecular FormulaC18H11ClF3N3O4
Molecular Weight425.75 g/mol
Exact Mass425.04
IUPAC Nameethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(NC=O)c(F)cc2F)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H11ClF3N3O4/c1-2-29-18(28)9-6-25(14-5-13(23-7-26)10(20)4-11(14)21)17-8(15(9)27)3-12(22)16(19)24-17/h3-7H,2H2,1H3,(H,23,26)
InChIKeyXGBWSGSFWFLFHD-UHFFFAOYSA-N
XLogP3.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
ethyl 1-(5-amino-2,3,4-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54318442
ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10938318
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 57268969
ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 10973728
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077
7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10546084
ethyl 7-ethenyl-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 15636889
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 7-chloro-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 134181833
1-(5-amino-2-fluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10893526

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 54467666) is ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2cc(NC=O)c(F)cc2F)c2nc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is XGBWSGSFWFLFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O4/c1-2-29-18(28)9-6-25(14-5-13(23-7-26)10(20)4-11(14)21)17-8(15(9)27)3-12(22)16(19)24-17/h3-7H,2H2,1H3,(H,23,26).
What are the key properties of ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 425.75 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 54467666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).