ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate

C17H19FN2O4 — CID 22142263

IUPACethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(F)cc(N3CCN(C)CC3)c2o1
InChIInChI=1S/C17H19FN2O4/c1-3-23-17(22)15-10-14(21)12-8-11(18)9-13(16(12)24-15)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3
InChIKeyBAVXYOOVBSTAKN-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.86
Rot. Bonds3

About ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate

ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate (PubChem CID 22142263) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate
PubChem CID22142263
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Nameethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(F)cc(N3CCN(C)CC3)c2o1
InChIInChI=1S/C17H19FN2O4/c1-3-23-17(22)15-10-14(21)12-8-11(18)9-13(16(12)24-15)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3
InChIKeyBAVXYOOVBSTAKN-UHFFFAOYSA-N
XLogP1.86
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-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 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate (CID 22142263) is ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(F)cc(N3CCN(C)CC3)c2o1.
What is the InChIKey of ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate?
The InChIKey is BAVXYOOVBSTAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-3-23-17(22)15-10-14(21)12-8-11(18)9-13(16(12)24-15)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate?
ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 22142263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).