1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid

C27H36FN3O4 — CID 3790814

IUPAC1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESC=CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
InChIInChI=1S/C27H36FN3O4/c1-3-5-6-7-8-9-10-11-12-25(32)31-15-13-30(14-16-31)24-18-23-20(17-22(24)28)26(33)21(27(34)35)19-29(23)4-2/h3,17-19H,1,4-16H2,2H3,(H,34,35)
InChIKeyXOMMLGWQHZOHME-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.81
Rot. Bonds12

About 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid

1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 3790814) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID3790814
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESC=CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
InChIInChI=1S/C27H36FN3O4/c1-3-5-6-7-8-9-10-11-12-25(32)31-15-13-30(14-16-31)24-18-23-20(17-22(24)28)26(33)21(27(34)35)19-29(23)4-2/h3,17-19H,1,4-16H2,2H3,(H,34,35)
InChIKeyXOMMLGWQHZOHME-UHFFFAOYSA-N
XLogP4.81
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 3790814) is 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid is C=CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1.
What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is XOMMLGWQHZOHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-3-5-6-7-8-9-10-11-12-25(32)31-15-13-30(14-16-31)24-18-23-20(17-22(24)28)26(33)21(27(34)35)19-29(23)4-2/h3,17-19H,1,4-16H2,2H3,(H,34,35).
What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid?
1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 485.60 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-oxo-7-(4-undec-10-enoylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 3790814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).