6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide

C21H19F2N3O4 — CID 131953875

IUPAC6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2cc(F)ccc21)NO
InChIInChI=1S/C21H19F2N3O4/c22-13-4-7-15(8-5-13)24-21(29)17-12-26(10-2-1-3-19(27)25-30)18-9-6-14(23)11-16(18)20(17)28/h4-9,11-12,30H,1-3,10H2,(H,24,29)(H,25,27)
InChIKeyQUEUMHFISPXFDX-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.21
Rot. Bonds7

About 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide

6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide (PubChem CID 131953875) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
PubChem CID131953875
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
SMILESO=C(CCCCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2cc(F)ccc21)NO
InChIInChI=1S/C21H19F2N3O4/c22-13-4-7-15(8-5-13)24-21(29)17-12-26(10-2-1-3-19(27)25-30)18-9-6-14(23)11-16(18)20(17)28/h4-9,11-12,30H,1-3,10H2,(H,24,29)(H,25,27)
InChIKeyQUEUMHFISPXFDX-UHFFFAOYSA-N
XLogP3.21
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide (CID 131953875) is 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide is O=C(CCCCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2cc(F)ccc21)NO.
What is the InChIKey of 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is QUEUMHFISPXFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c22-13-4-7-15(8-5-13)24-21(29)17-12-26(10-2-1-3-19(27)25-30)18-9-6-14(23)11-16(18)20(17)28/h4-9,11-12,30H,1-3,10H2,(H,24,29)(H,25,27).
What are the key properties of 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(4-fluorophenyl)-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).