ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate

C15H14FNO4 — CID 71624259

IUPACethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CO2)c2c(F)cccc2c1=O
InChIInChI=1S/C15H14FNO4/c1-2-20-15(19)11-7-17(6-9-8-21-9)13-10(14(11)18)4-3-5-12(13)16/h3-5,7,9H,2,6,8H2,1H3
InChIKeyACZNVLRBCVZREA-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.72
Rot. Bonds4

About ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate

ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 71624259) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
PubChem CID71624259
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Nameethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CO2)c2c(F)cccc2c1=O
InChIInChI=1S/C15H14FNO4/c1-2-20-15(19)11-7-17(6-9-8-21-9)13-10(14(11)18)4-3-5-12(13)16/h3-5,7,9H,2,6,8H2,1H3
InChIKeyACZNVLRBCVZREA-UHFFFAOYSA-N
XLogP1.72
TPSA60.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate (CID 71624259) is ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC2CO2)c2c(F)cccc2c1=O.
What is the InChIKey of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is ACZNVLRBCVZREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-2-20-15(19)11-7-17(6-9-8-21-9)13-10(14(11)18)4-3-5-12(13)16/h3-5,7,9H,2,6,8H2,1H3.
What are the key properties of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71624259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).