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

C16H12ClFN2O3 — CID 14700549

IUPACethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C16H12ClFN2O3/c1-3-23-16(22)10-7-20(2)15-9(14(10)21)4-8-5-12(18)11(17)6-13(8)19-15/h4-7H,3H2,1-2H3
InChIKeyBLSKSSFBGARNAA-UHFFFAOYSA-N
MW334.73 g/mol
LogP3.06
Rot. Bonds2

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

ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 14700549) has the molecular formula C16H12ClFN2O3 and a molecular weight of 334.73 g/mol. Its IUPAC name is ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID14700549
Molecular FormulaC16H12ClFN2O3
Molecular Weight334.73 g/mol
Exact Mass334.05
IUPAC Nameethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C16H12ClFN2O3/c1-3-23-16(22)10-7-20(2)15-9(14(10)21)4-8-5-12(18)11(17)6-13(8)19-15/h4-7H,3H2,1-2H3
InChIKeyBLSKSSFBGARNAA-UHFFFAOYSA-N
XLogP3.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.06
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-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (CID 14700549) is ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)c1cn(C)c2nc3cc(Cl)c(F)cc3cc2c1=O.
What is the InChIKey of ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is BLSKSSFBGARNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O3/c1-3-23-16(22)10-7-20(2)15-9(14(10)21)4-8-5-12(18)11(17)6-13(8)19-15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 334.73 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 14700549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).