[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium

C18H28FN4O2+3 — CID 7203847

IUPAC[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium
SMILESC[NH+]1CC[NH+](CCC[NH2+][C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C18H25FN4O2/c1-21-9-11-22(12-10-21)8-2-7-20-16-13-17(24)23(18(16)25)15-5-3-14(19)4-6-15/h3-6,16,20H,2,7-13H2,1H3/p+3/t16-/m0/s1
InChIKeyKJMKQEKDYWWRNS-INIZCTEOSA-Q
MW351.45 g/mol
LogP-3.18
Rot. Bonds6

About [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium (PubChem CID 7203847) has the molecular formula C18H28FN4O2+3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium
PubChem CID7203847
Molecular FormulaC18H28FN4O2+3
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium
SMILESC[NH+]1CC[NH+](CCC[NH2+][C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C18H25FN4O2/c1-21-9-11-22(12-10-21)8-2-7-20-16-13-17(24)23(18(16)25)15-5-3-14(19)4-6-15/h3-6,16,20H,2,7-13H2,1H3/p+3/t16-/m0/s1
InChIKeyKJMKQEKDYWWRNS-INIZCTEOSA-Q
XLogP-3.18
TPSA62.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-3.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
CID 7380591
2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
[(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
2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6924486
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7348439
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium?
The IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium (CID 7203847) is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium is C[NH+]1CC[NH+](CCC[NH2+][C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium?
The InChIKey is KJMKQEKDYWWRNS-INIZCTEOSA-Q. The full InChI is InChI=1S/C18H25FN4O2/c1-21-9-11-22(12-10-21)8-2-7-20-16-13-17(24)23(18(16)25)15-5-3-14(19)4-6-15/h3-6,16,20H,2,7-13H2,1H3/p+3/t16-/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium?
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium has a molecular weight of 351.45 g/mol, XLogP of -3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium is sourced from PubChem (CID 7203847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).