2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C18H22FN2O2+ — CID 6924486

IUPAC2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESO=C1C[C@H]([NH2+]CCC2=CCCCC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2/c19-14-6-8-15(9-7-14)21-17(22)12-16(18(21)23)20-11-10-13-4-2-1-3-5-13/h4,6-9,16,20H,1-3,5,10-12H2/p+1/t16-/m0/s1
InChIKeyNBIFDGDTFXUGAY-INIZCTEOSA-O
MW317.38 g/mol
LogP1.91
Rot. Bonds5

About 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium

2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 6924486) has the molecular formula C18H22FN2O2+ and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID6924486
Molecular FormulaC18H22FN2O2+
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESO=C1C[C@H]([NH2+]CCC2=CCCCC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2/c19-14-6-8-15(9-7-14)21-17(22)12-16(18(21)23)20-11-10-13-4-2-1-3-5-13/h4,6-9,16,20H,1-3,5,10-12H2/p+1/t16-/m0/s1
InChIKeyNBIFDGDTFXUGAY-INIZCTEOSA-O
XLogP1.91
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
2-(3,4-dimethoxyphenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium
CID 7203847
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
CID 7357575
[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
CID 7357572
3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7291800
2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7117747
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23860772

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 6924486) is 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium is O=C1C[C@H]([NH2+]CCC2=CCCCC2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is NBIFDGDTFXUGAY-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21FN2O2/c19-14-6-8-15(9-7-14)21-17(22)12-16(18(21)23)20-11-10-13-4-2-1-3-5-13/h4,6-9,16,20H,1-3,5,10-12H2/p+1/t16-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 317.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 6924486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).