3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione

C21H30FN5O3+2 — CID 9299011

IUPAC3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
SMILESCC(=O)c1ccc(N2CC[NH+](CN3C(=O)NC4(CC[NH+](C)CC4)C3=O)CC2)c(F)c1
InChIInChI=1S/C21H28FN5O3/c1-15(28)16-3-4-18(17(22)13-16)26-11-9-25(10-12-26)14-27-19(29)21(23-20(27)30)5-7-24(2)8-6-21/h3-4,13H,5-12,14H2,1-2H3,(H,23,30)/p+2
InChIKeySNZNHVITDOSJII-UHFFFAOYSA-P
MW419.50 g/mol
LogP-1.71
Rot. Bonds4

About 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione

3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione (PubChem CID 9299011) has the molecular formula C21H30FN5O3+2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
PubChem CID9299011
Molecular FormulaC21H30FN5O3+2
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
SMILESCC(=O)c1ccc(N2CC[NH+](CN3C(=O)NC4(CC[NH+](C)CC4)C3=O)CC2)c(F)c1
InChIInChI=1S/C21H28FN5O3/c1-15(28)16-3-4-18(17(22)13-16)26-11-9-25(10-12-26)14-27-19(29)21(23-20(27)30)5-7-24(2)8-6-21/h3-4,13H,5-12,14H2,1-2H3,(H,23,30)/p+2
InChIKeySNZNHVITDOSJII-UHFFFAOYSA-P
XLogP-1.71
TPSA78.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
CID 9242366
3'-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 46635294
[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
CID 5070114
1-[3-fluoro-4-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanone
CID 114237147
3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
CID 28604475
(5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
CID 31397414
1-[4-(4-tert-butylpiperidin-1-yl)-3-fluorophenyl]ethanone
CID 62091090
3-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 18532620
8-methyl-3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
CID 9452804
1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
CID 52518090
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313517
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-bromo-6-fluorobenzamide
CID 133440629

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione (CID 9299011) is 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione is CC(=O)c1ccc(N2CC[NH+](CN3C(=O)NC4(CC[NH+](C)CC4)C3=O)CC2)c(F)c1.
What is the InChIKey of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
The InChIKey is SNZNHVITDOSJII-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28FN5O3/c1-15(28)16-3-4-18(17(22)13-16)26-11-9-25(10-12-26)14-27-19(29)21(23-20(27)30)5-7-24(2)8-6-21/h3-4,13H,5-12,14H2,1-2H3,(H,23,30)/p+2.
What are the key properties of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione has a molecular weight of 419.50 g/mol, XLogP of -1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9299011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).