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

C17H13ClFN3O4 — CID 14700551

IUPACethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C=O)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C17H13ClFN3O4/c1-3-26-17(25)11-7-22(21(2)8-23)16-10(15(11)24)4-9-5-13(19)12(18)6-14(9)20-16/h4-8H,3H2,1-2H3
InChIKeyJBAQYJGCYKQJKF-UHFFFAOYSA-N
MW377.76 g/mol
LogP2.24
Rot. Bonds4

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

ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 14700551) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID14700551
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Nameethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C=O)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C17H13ClFN3O4/c1-3-26-17(25)11-7-22(21(2)8-23)16-10(15(11)24)4-9-5-13(19)12(18)6-14(9)20-16/h4-8H,3H2,1-2H3
InChIKeyJBAQYJGCYKQJKF-UHFFFAOYSA-N
XLogP2.24
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (CID 14700551) is ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)c1cn(N(C)C=O)c2nc3cc(Cl)c(F)cc3cc2c1=O.
What is the InChIKey of ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is JBAQYJGCYKQJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c1-3-26-17(25)11-7-22(21(2)8-23)16-10(15(11)24)4-9-5-13(19)12(18)6-14(9)20-16/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 377.76 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-7-fluoro-1-[formyl(methyl)amino]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 14700551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).