ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate

C17H14ClFN2O3 — CID 14700550

IUPACethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C17H14ClFN2O3/c1-3-21-8-11(17(23)24-4-2)15(22)10-5-9-6-13(19)12(18)7-14(9)20-16(10)21/h5-8H,3-4H2,1-2H3
InChIKeyBARYUSASMJYTMM-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.54
Rot. Bonds3

About ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate

ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 14700550) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID14700550
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Nameethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C17H14ClFN2O3/c1-3-21-8-11(17(23)24-4-2)15(22)10-5-9-6-13(19)12(18)7-14(9)20-16(10)21/h5-8H,3-4H2,1-2H3
InChIKeyBARYUSASMJYTMM-UHFFFAOYSA-N
XLogP3.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (CID 14700550) is ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)c1cn(CC)c2nc3cc(Cl)c(F)cc3cc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is BARYUSASMJYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c1-3-21-8-11(17(23)24-4-2)15(22)10-5-9-6-13(19)12(18)7-14(9)20-16(10)21/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 348.76 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-ethyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 14700550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).