ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

C20H25FN2O3 — CID 40533054

IUPACethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCCCCC3)c(F)cc2c1=O
InChIInChI=1S/C20H25FN2O3/c1-3-22-13-15(20(25)26-4-2)19(24)14-11-16(21)18(12-17(14)22)23-9-7-5-6-8-10-23/h11-13H,3-10H2,1-2H3
InChIKeyIUMNERSFDZJYQW-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.72
Rot. Bonds4

About ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 40533054) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID40533054
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Nameethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCCCCC3)c(F)cc2c1=O
InChIInChI=1S/C20H25FN2O3/c1-3-22-13-15(20(25)26-4-2)19(24)14-11-16(21)18(12-17(14)22)23-9-7-5-6-8-10-23/h11-13H,3-10H2,1-2H3
InChIKeyIUMNERSFDZJYQW-UHFFFAOYSA-N
XLogP3.72
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 40533054) is ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(N3CCCCCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is IUMNERSFDZJYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-3-22-13-15(20(25)26-4-2)19(24)14-11-16(21)18(12-17(14)22)23-9-7-5-6-8-10-23/h11-13H,3-10H2,1-2H3.
What are the key properties of ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 40533054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).