2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

C21H20FN3O5 — CID 58350844

IUPAC2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESCOc1ccc(N2CCN(C(=O)C(=O)Nc3ccc4c(c3)OC(=O)C4)CC2)cc1F
InChIInChI=1S/C21H20FN3O5/c1-29-17-5-4-15(12-16(17)22)24-6-8-25(9-7-24)21(28)20(27)23-14-3-2-13-10-19(26)30-18(13)11-14/h2-5,11-12H,6-10H2,1H3,(H,23,27)
InChIKeyWNLOFICMEWTJQD-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.58
Rot. Bonds3

About 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58350844) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58350844
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESCOc1ccc(N2CCN(C(=O)C(=O)Nc3ccc4c(c3)OC(=O)C4)CC2)cc1F
InChIInChI=1S/C21H20FN3O5/c1-29-17-5-4-15(12-16(17)22)24-6-8-25(9-7-24)21(28)20(27)23-14-3-2-13-10-19(26)30-18(13)11-14/h2-5,11-12H,6-10H2,1H3,(H,23,27)
InChIKeyWNLOFICMEWTJQD-UHFFFAOYSA-N
XLogP1.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350655
2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 58350750
N-(3-fluoro-4-methoxyphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 43381036
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902018
2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467791
6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one
CID 58329010
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44892200
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666
2-fluoro-N-(2-oxo-3H-1-benzofuran-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide
CID 58350760
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44892063
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)acetamide
CID 58350638
N-(3-acetamidophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902805

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (CID 58350844) is 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is COc1ccc(N2CCN(C(=O)C(=O)Nc3ccc4c(c3)OC(=O)C4)CC2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is WNLOFICMEWTJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-29-17-5-4-15(12-16(17)22)24-6-8-25(9-7-24)21(28)20(27)23-14-3-2-13-10-19(26)30-18(13)11-14/h2-5,11-12H,6-10H2,1H3,(H,23,27).
What are the key properties of 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 413.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58350844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).