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

C21H26FN3O4 — CID 7178546

IUPAC2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O
InChIInChI=1S/C21H26FN3O4/c1-15(2)23-21(27)14-29-20-13-28-16(11-19(20)26)12-24-7-9-25(10-8-24)18-6-4-3-5-17(18)22/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,23,27)
InChIKeyMPHNWPSFKPHSCJ-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.00
Rot. Bonds7

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

2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide (PubChem CID 7178546) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide
PubChem CID7178546
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O
InChIInChI=1S/C21H26FN3O4/c1-15(2)23-21(27)14-29-20-13-28-16(11-19(20)26)12-24-7-9-25(10-8-24)18-6-4-3-5-17(18)22/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,23,27)
InChIKeyMPHNWPSFKPHSCJ-UHFFFAOYSA-N
XLogP2.00
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide (CID 7178546) is 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide is CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O.
What is the InChIKey of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide?
The InChIKey is MPHNWPSFKPHSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-15(2)23-21(27)14-29-20-13-28-16(11-19(20)26)12-24-7-9-25(10-8-24)18-6-4-3-5-17(18)22/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,23,27).
What are the key properties of 2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide?
2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide has a molecular weight of 403.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-propan-2-ylacetamide is sourced from PubChem (CID 7178546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).