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

C23H24FN3O6 — CID 131953878

IUPACN-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCCCC(=O)NO)c3ccc(F)cc3c2=O)cc1OC
InChIInChI=1S/C23H24FN3O6/c1-32-19-9-7-15(12-20(19)33-2)25-23(30)17-13-27(10-4-3-5-21(28)26-31)18-8-6-14(24)11-16(18)22(17)29/h6-9,11-13,31H,3-5,10H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyPFKRILJOMKDSPZ-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.09
Rot. Bonds9

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

N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide (PubChem CID 131953878) has the molecular formula C23H24FN3O6 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
PubChem CID131953878
Molecular FormulaC23H24FN3O6
Molecular Weight457.46 g/mol
Exact Mass457.16
IUPAC NameN-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCCCC(=O)NO)c3ccc(F)cc3c2=O)cc1OC
InChIInChI=1S/C23H24FN3O6/c1-32-19-9-7-15(12-20(19)33-2)25-23(30)17-13-27(10-4-3-5-21(28)26-31)18-8-6-14(24)11-16(18)22(17)29/h6-9,11-13,31H,3-5,10H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyPFKRILJOMKDSPZ-UHFFFAOYSA-N
XLogP3.09
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

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CID 110694558
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CID 156889603
4-Hydroxy-quinoline-3-carboxylic acid 4-methoxy-benzylamide
CID 9818069
Quinolone-based HDAC inhibitor 4c
CID 131953859
Quinolone-based HDAC inhibitor 4e
CID 131953861
Quinolone-based HDAC inhibitor 4k
CID 131953869

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide (CID 131953878) is N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide is COc1ccc(NC(=O)c2cn(CCCCC(=O)NO)c3ccc(F)cc3c2=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is PFKRILJOMKDSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6/c1-32-19-9-7-15(12-20(19)33-2)25-23(30)17-13-27(10-4-3-5-21(28)26-31)18-8-6-14(24)11-16(18)22(17)29/h6-9,11-13,31H,3-5,10H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide?
N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).