(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione

C23H24FN4O3+ — CID 7306504

IUPAC(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O3/c24-16-6-8-18(9-7-16)28-20(29)14-19(21(28)30)26-12-10-23(11-13-26)22(31)25-15-27(23)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,25,31)/p+1/t19-/m0/s1
InChIKeyOXJOOAMLVVWQNL-IBGZPJMESA-O
MW423.47 g/mol
LogP0.47
Rot. Bonds3

About (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione

(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione (PubChem CID 7306504) has the molecular formula C23H24FN4O3+ and a molecular weight of 423.47 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione
PubChem CID7306504
Molecular FormulaC23H24FN4O3+
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O3/c24-16-6-8-18(9-7-16)28-20(29)14-19(21(28)30)26-12-10-23(11-13-26)22(31)25-15-27(23)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,25,31)/p+1/t19-/m0/s1
InChIKeyOXJOOAMLVVWQNL-IBGZPJMESA-O
XLogP0.47
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7116916
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7288951
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione (CID 7306504) is (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione?
The InChIKey is OXJOOAMLVVWQNL-IBGZPJMESA-O. The full InChI is InChI=1S/C23H23FN4O3/c24-16-6-8-18(9-7-16)28-20(29)14-19(21(28)30)26-12-10-23(11-13-26)22(31)25-15-27(23)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,25,31)/p+1/t19-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione has a molecular weight of 423.47 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7306504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).