3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

C26H30FN3O4 — CID 45198950

IUPAC3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2F)C1=O
InChIInChI=1S/C26H30FN3O4/c1-34-16-15-30-24(32)18-26(25(30)33,21-9-5-6-10-22(21)27)17-23(31)29-13-11-28(12-14-29)19-20-7-3-2-4-8-20/h2-10H,11-19H2,1H3
InChIKeyBKKRENWNYVOTPG-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.20
Rot. Bonds8

About 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 45198950) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
PubChem CID45198950
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2F)C1=O
InChIInChI=1S/C26H30FN3O4/c1-34-16-15-30-24(32)18-26(25(30)33,21-9-5-6-10-22(21)27)17-23(31)29-13-11-28(12-14-29)19-20-7-3-2-4-8-20/h2-10H,11-19H2,1H3
InChIKeyBKKRENWNYVOTPG-UHFFFAOYSA-N
XLogP2.20
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Doxapram
CID 3156
Dextromoramide
CID 92943
Doxapram Hydrochloride
CID 64648
1-((3R)-3-Methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)pyrrolidine
CID 10453145
Racemoramide
CID 9648
Dopram
CID 64647
Desmethylmoramide
CID 206005
1-{2-[4-(4-Fluorobenzyl)piperazin-1-yl]-2-oxoethyl}-3,3-diphenylpyrrolidin-2-one
CID 57403781
(S)-doxapram
CID 28248394
4-(2-(1-Ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl)morpholin-3-one
CID 162522
(R)-doxapram
CID 28248395
Spiro(naphthalene-1(2H),3'-pyrrolidine)-2',5'-dione, 3,4-dihydro-1'-(2-morpholinoethyl)-, hydrochloride, (+-)-
CID 3057844

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 45198950) is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)CC(CC(=O)N2CCN(Cc3ccccc3)CC2)(c2ccccc2F)C1=O.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The InChIKey is BKKRENWNYVOTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-34-16-15-30-24(32)18-26(25(30)33,21-9-5-6-10-22(21)27)17-23(31)29-13-11-28(12-14-29)19-20-7-3-2-4-8-20/h2-10H,11-19H2,1H3.
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione has a molecular weight of 467.54 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45198950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).