1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid

C33H32FN5O6 — CID 70388183

IUPAC1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21
InChIInChI=1S/C17H14N2O3.C16H18FN3O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11;1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h3-10H,2H2,1H3,(H,21,22);7-9,18H,2-6H2,1H3,(H,22,23)
InChIKeyTZRQEMFXWZOYLK-UHFFFAOYSA-N
MW613.65 g/mol
LogP4.05
Rot. Bonds6

About 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid

1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid (PubChem CID 70388183) has the molecular formula C33H32FN5O6 and a molecular weight of 613.65 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid
PubChem CID70388183
Molecular FormulaC33H32FN5O6
Molecular Weight613.65 g/mol
Exact Mass613.23
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21
InChIInChI=1S/C17H14N2O3.C16H18FN3O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11;1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h3-10H,2H2,1H3,(H,21,22);7-9,18H,2-6H2,1H3,(H,22,23)
InChIKeyTZRQEMFXWZOYLK-UHFFFAOYSA-N
XLogP4.05
TPSA146.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.65
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 102122995
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-N-(2-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 10959389
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 66842758
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 174805970
N-cyclopropyl-N,1-diethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276093

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid (CID 70388183) is 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid?
The InChIKey is TZRQEMFXWZOYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3.C16H18FN3O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11;1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h3-10H,2H2,1H3,(H,21,22);7-9,18H,2-6H2,1H3,(H,22,23).
What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid has a molecular weight of 613.65 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 70388183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).