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

C18H14ClFN2O3 — CID 14700552

IUPACethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C18H14ClFN2O3/c1-2-25-18(24)12-8-22(10-3-4-10)17-11(16(12)23)5-9-6-14(20)13(19)7-15(9)21-17/h5-8,10H,2-4H2,1H3
InChIKeyWPNQCYURFXAURU-UHFFFAOYSA-N
MW360.77 g/mol
LogP3.85
Rot. Bonds3

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

ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 14700552) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID14700552
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Nameethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C18H14ClFN2O3/c1-2-25-18(24)12-8-22(10-3-4-10)17-11(16(12)23)5-9-6-14(20)13(19)7-15(9)21-17/h5-8,10H,2-4H2,1H3
InChIKeyWPNQCYURFXAURU-UHFFFAOYSA-N
XLogP3.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.85
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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Related Compounds

Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 1268243
Ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
CID 90683451
2-(4-Chlorophenyl)-2-oxoethyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 3982734
[(5-Chloro-2-methylphenyl)carbamoyl]methyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 15988583
Ethyl 1-(2-((3-chloro-4-fluorophenyl)amino)-2-oxoethyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 20940915
Ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 11722954
Methyl 1-(2-((5-chloro-2-methylphenyl)amino)-2-oxoethyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 18592072
(2-Chloro-6-fluorophenyl)methyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 4373349
Ethyl 1-[(2-chlorophenyl)methyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 20940936
Ethyl 1-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 20940938
Ethyl 1-[(2-chloro-6-fluorophenyl)methyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 20940940
Ethyl 1-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 50790358

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (CID 14700552) is ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2nc3cc(Cl)c(F)cc3cc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is WPNQCYURFXAURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)12-8-22(10-3-4-10)17-11(16(12)23)5-9-6-14(20)13(19)7-15(9)21-17/h5-8,10H,2-4H2,1H3.
What are the key properties of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 360.77 g/mol, XLogP of 3.85, 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-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 14700552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).