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

C23H28FN3O5 — CID 41184730

IUPAC2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C23H28FN3O5/c24-17-3-5-18(6-4-17)27-9-7-26(8-10-27)14-20-12-21(28)22(15-31-20)32-16-23(29)25-13-19-2-1-11-30-19/h3-6,12,15,19H,1-2,7-11,13-14,16H2,(H,25,29)/t19-/m0/s1
InChIKeyZAOASJGWJGIVOJ-IBGZPJMESA-N
MW445.49 g/mol
LogP1.78
Rot. Bonds8

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

2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 41184730) has the molecular formula C23H28FN3O5 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID41184730
Molecular FormulaC23H28FN3O5
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C23H28FN3O5/c24-17-3-5-18(6-4-17)27-9-7-26(8-10-27)14-20-12-21(28)22(15-31-20)32-16-23(29)25-13-19-2-1-11-30-19/h3-6,12,15,19H,1-2,7-11,13-14,16H2,(H,25,29)/t19-/m0/s1
InChIKeyZAOASJGWJGIVOJ-IBGZPJMESA-N
XLogP1.78
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 41184730) is 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is ZAOASJGWJGIVOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28FN3O5/c24-17-3-5-18(6-4-17)27-9-7-26(8-10-27)14-20-12-21(28)22(15-31-20)32-16-23(29)25-13-19-2-1-11-30-19/h3-6,12,15,19H,1-2,7-11,13-14,16H2,(H,25,29)/t19-/m0/s1.
What are the key properties of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 445.49 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41184730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).