3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid

C17H19FN2O4 — CID 69269787

IUPAC3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2c(N3CCN(C)CC3)cc(F)cc2c1=O
InChIInChI=1S/C17H19FN2O4/c1-3-11-14(21)12-8-10(18)9-13(15(12)24-16(11)17(22)23)20-6-4-19(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,22,23)
InChIKeyLNXHFHUXFUSBPK-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.94
Rot. Bonds3

About 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid

3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid (PubChem CID 69269787) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid
PubChem CID69269787
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2c(N3CCN(C)CC3)cc(F)cc2c1=O
InChIInChI=1S/C17H19FN2O4/c1-3-11-14(21)12-8-10(18)9-13(15(12)24-16(11)17(22)23)20-6-4-19(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,22,23)
InChIKeyLNXHFHUXFUSBPK-UHFFFAOYSA-N
XLogP1.94
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid?
The IUPAC name of 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid (CID 69269787) is 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid is CCc1c(C(=O)O)oc2c(N3CCN(C)CC3)cc(F)cc2c1=O.
What is the InChIKey of 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid?
The InChIKey is LNXHFHUXFUSBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-3-11-14(21)12-8-10(18)9-13(15(12)24-16(11)17(22)23)20-6-4-19(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid?
3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 69269787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).