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

C20H28FN3O5 — CID 67896152

IUPAC1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.COC(C)OC
InChIInChI=1S/C16H18FN3O3.C4H10O2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;1-4(5-2)6-3/h7-9,18H,2-6H2,1H3,(H,22,23);4H,1-3H3
InChIKeyOBUHETJXOFDPJR-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.89
Rot. Bonds5

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

1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 67896152) has the molecular formula C20H28FN3O5 and a molecular weight of 409.46 g/mol. Its IUPAC name is 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID67896152
Molecular FormulaC20H28FN3O5
Molecular Weight409.46 g/mol
Exact Mass409.20
IUPAC Name1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.COC(C)OC
InChIInChI=1S/C16H18FN3O3.C4H10O2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;1-4(5-2)6-3/h7-9,18H,2-6H2,1H3,(H,22,23);4H,1-3H3
InChIKeyOBUHETJXOFDPJR-UHFFFAOYSA-N
XLogP1.89
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276124
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167938737
1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167971792
1-ethyl-6-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167804333
1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 102122995
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

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 67896152) is 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.COC(C)OC.
What is the InChIKey of 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is OBUHETJXOFDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3.C4H10O2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;1-4(5-2)6-3/h7-9,18H,2-6H2,1H3,(H,22,23);4H,1-3H3.
What are the key properties of 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 67896152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).