1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate

C21H23FN3O5- — CID 6964039

IUPAC1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)[C@H]4CCCO4)CC3)cc21
InChIInChI=1S/C21H24FN3O5/c1-2-23-12-14(21(28)29)19(26)13-10-15(22)17(11-16(13)23)24-5-7-25(8-6-24)20(27)18-4-3-9-30-18/h10-12,18H,2-9H2,1H3,(H,28,29)/p-1/t18-/m1/s1
InChIKeyQGQJASCJFHKNMO-GOSISDBHSA-M
MW416.43 g/mol
LogP0.35
Rot. Bonds4

About 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate

1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 6964039) has the molecular formula C21H23FN3O5- and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
PubChem CID6964039
Molecular FormulaC21H23FN3O5-
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)[C@H]4CCCO4)CC3)cc21
InChIInChI=1S/C21H24FN3O5/c1-2-23-12-14(21(28)29)19(26)13-10-15(22)17(11-16(13)23)24-5-7-25(8-6-24)20(27)18-4-3-9-30-18/h10-12,18H,2-9H2,1H3,(H,28,29)/p-1/t18-/m1/s1
InChIKeyQGQJASCJFHKNMO-GOSISDBHSA-M
XLogP0.35
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-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

Related Compounds

sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247
7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 4187928
1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 6980639
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 138393228
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(4-hexanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 4523002
1-ethyl-6-fluoro-7-[4-(3-nitropropanoyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 56662645
7-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 98065512
zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride
CID 71656793
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate (CID 6964039) is 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate is CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)[C@H]4CCCO4)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is QGQJASCJFHKNMO-GOSISDBHSA-M. The full InChI is InChI=1S/C21H24FN3O5/c1-2-23-12-14(21(28)29)19(26)13-10-15(22)17(11-16(13)23)24-5-7-25(8-6-24)20(27)18-4-3-9-30-18/h10-12,18H,2-9H2,1H3,(H,28,29)/p-1/t18-/m1/s1.
What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?
1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 6964039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).