3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione

C25H27FN2O3 — CID 45223572

IUPAC3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCN1C(=O)CC(CC(=O)N2CCCC(c3ccccc3)CC2)(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H27FN2O3/c1-27-22(29)16-25(24(27)31,20-10-5-11-21(26)15-20)17-23(30)28-13-6-9-19(12-14-28)18-7-3-2-4-8-18/h2-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,1H3
InChIKeyVSDXOMZBVUPCIW-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.64
Rot. Bonds4

About 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione

3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 45223572) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID45223572
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCN1C(=O)CC(CC(=O)N2CCCC(c3ccccc3)CC2)(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H27FN2O3/c1-27-22(29)16-25(24(27)31,20-10-5-11-21(26)15-20)17-23(30)28-13-6-9-19(12-14-28)18-7-3-2-4-8-18/h2-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,1H3
InChIKeyVSDXOMZBVUPCIW-UHFFFAOYSA-N
XLogP3.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 42369572
(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
CID 42449348
1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45172329
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2,5-dione
CID 42371188
(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 42192717
ethyl 2-[(2R)-1-[2-[(3R)-3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
CID 25327742
methyl 1-[2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-4-carboxylate
CID 45177865
(3R)-3-[2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 26345829
(3S)-3-(2-chlorophenyl)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 125160353
(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]pyrrolidine-2,5-dione
CID 124755097
(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42464813
N-[(1-benzylpiperidin-4-yl)methyl]-2-[(3R)-3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 42435080

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione (CID 45223572) is 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione is CN1C(=O)CC(CC(=O)N2CCCC(c3ccccc3)CC2)(c2cccc(F)c2)C1=O.
What is the InChIKey of 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is VSDXOMZBVUPCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-27-22(29)16-25(24(27)31,20-10-5-11-21(26)15-20)17-23(30)28-13-6-9-19(12-14-28)18-7-3-2-4-8-18/h2-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione?
3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 422.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 45223572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).