2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide

C24H23FN4O6 — CID 16822777

IUPAC2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
SMILESO=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23FN4O6/c25-20-6-1-2-7-21(20)28-10-8-27(9-11-28)14-19-13-22(30)23(15-34-19)35-16-24(31)26-17-4-3-5-18(12-17)29(32)33/h1-7,12-13,15H,8-11,14,16H2,(H,26,31)
InChIKeyQAHHMABHFRNNKT-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.03
Rot. Bonds8

About 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide

2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide (PubChem CID 16822777) has the molecular formula C24H23FN4O6 and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
PubChem CID16822777
Molecular FormulaC24H23FN4O6
Molecular Weight482.47 g/mol
Exact Mass482.16
IUPAC Name2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
SMILESO=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23FN4O6/c25-20-6-1-2-7-21(20)28-10-8-27(9-11-28)14-19-13-22(30)23(15-34-19)35-16-24(31)26-17-4-3-5-18(12-17)29(32)33/h1-7,12-13,15H,8-11,14,16H2,(H,26,31)
InChIKeyQAHHMABHFRNNKT-UHFFFAOYSA-N
XLogP3.03
TPSA118.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 18575688
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 18575664
5-[(2-fluorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 7178644
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
CID 16800612
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 16802988
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 7178264

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide (CID 16822777) is 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide is O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
The InChIKey is QAHHMABHFRNNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O6/c25-20-6-1-2-7-21(20)28-10-8-27(9-11-28)14-19-13-22(30)23(15-34-19)35-16-24(31)26-17-4-3-5-18(12-17)29(32)33/h1-7,12-13,15H,8-11,14,16H2,(H,26,31).
What are the key properties of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide has a molecular weight of 482.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 16822777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).