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

C22H22FN3O5 — CID 131953876

IUPAC6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCCCC(=O)NO)c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C22H22FN3O5/c1-31-16-8-6-15(7-9-16)24-22(29)18-13-26(11-3-2-4-20(27)25-30)19-10-5-14(23)12-17(19)21(18)28/h5-10,12-13,30H,2-4,11H2,1H3,(H,24,29)(H,25,27)
InChIKeySMPWRZCPUDAJMJ-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.08
Rot. Bonds8

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

6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide (PubChem CID 131953876) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide
PubChem CID131953876
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCCCC(=O)NO)c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C22H22FN3O5/c1-31-16-8-6-15(7-9-16)24-22(29)18-13-26(11-3-2-4-20(27)25-30)19-10-5-14(23)12-17(19)21(18)28/h5-10,12-13,30H,2-4,11H2,1H3,(H,24,29)(H,25,27)
InChIKeySMPWRZCPUDAJMJ-UHFFFAOYSA-N
XLogP3.08
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide (CID 131953876) is 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide is COc1ccc(NC(=O)c2cn(CCCCC(=O)NO)c3ccc(F)cc3c2=O)cc1.
What is the InChIKey of 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is SMPWRZCPUDAJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-31-16-8-6-15(7-9-16)24-22(29)18-13-26(11-3-2-4-20(27)25-30)19-10-5-14(23)12-17(19)21(18)28/h5-10,12-13,30H,2-4,11H2,1H3,(H,24,29)(H,25,27).
What are the key properties of 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide?
6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methoxyphenyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).