2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione

C22H32FN3O3+2 — CID 9285187

IUPAC2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESCOc1ccc(C[NH+]2CC[NH+](CN3C(=O)CC4(CCCCC4)C3=O)CC2)cc1F
InChIInChI=1S/C22H30FN3O3/c1-29-19-6-5-17(13-18(19)23)15-24-9-11-25(12-10-24)16-26-20(27)14-22(21(26)28)7-3-2-4-8-22/h5-6,13H,2-4,7-12,14-16H2,1H3/p+2
InChIKeyOHRXAPMRQMSYPF-UHFFFAOYSA-P
MW405.51 g/mol
LogP-0.22
Rot. Bonds5

About 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione

2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 9285187) has the molecular formula C22H32FN3O3+2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
PubChem CID9285187
Molecular FormulaC22H32FN3O3+2
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESCOc1ccc(C[NH+]2CC[NH+](CN3C(=O)CC4(CCCCC4)C3=O)CC2)cc1F
InChIInChI=1S/C22H30FN3O3/c1-29-19-6-5-17(13-18(19)23)15-24-9-11-25(12-10-24)16-26-20(27)14-22(21(26)28)7-3-2-4-8-22/h5-6,13H,2-4,7-12,14-16H2,1H3/p+2
InChIKeyOHRXAPMRQMSYPF-UHFFFAOYSA-P
XLogP-0.22
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9360867
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9206482
2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17477501
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-azaspiro[4.5]decane-1,3-dione
CID 47011702
(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)methyl-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9235710
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclobutan-1-ol
CID 79080855
1-[1-(dimethylamino)cyclopentyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 79067931
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116569863
1-(1-ethoxycyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116748238
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
CID 9317037

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione (CID 9285187) is 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione is COc1ccc(C[NH+]2CC[NH+](CN3C(=O)CC4(CCCCC4)C3=O)CC2)cc1F.
What is the InChIKey of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is OHRXAPMRQMSYPF-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30FN3O3/c1-29-19-6-5-17(13-18(19)23)15-24-9-11-25(12-10-24)16-26-20(27)14-22(21(26)28)7-3-2-4-8-22/h5-6,13H,2-4,7-12,14-16H2,1H3/p+2.
What are the key properties of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 405.51 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 9285187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).