3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione

C25H24FN3O4 — CID 45185087

IUPAC3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H24FN3O4/c1-28-21(30)13-25(24(28)32,17-7-4-8-18(26)12-17)14-22(31)29-11-5-6-16(15-29)23-27-19-9-2-3-10-20(19)33-23/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3
InChIKeyWXSBYQCFCYZNON-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.39
Rot. Bonds4

About 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione

3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione (PubChem CID 45185087) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
PubChem CID45185087
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H24FN3O4/c1-28-21(30)13-25(24(28)32,17-7-4-8-18(26)12-17)14-22(31)29-11-5-6-16(15-29)23-27-19-9-2-3-10-20(19)33-23/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3
InChIKeyWXSBYQCFCYZNON-UHFFFAOYSA-N
XLogP3.39
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.39
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

BI 99179
CID 51346964
(2S)-N-[1-(1,3-benzoxazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646601
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]acetamide
CID 9998754
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide
CID 10452167
2-butyl-N-methyl-N-(oxan-4-yl)-1,3-benzoxazole-5-carboxamide
CID 24790508
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-isobutyramide
CID 10022570
1-{(S)-2-[(S)-2-(Benzooxazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-4-phenyl-butan-1-one
CID 10253680
(R)-3-((S)-2-(benzo[d]oxazol-2-yl)pyrrolidine-1-carbonyl)heptanoic acid
CID 23652829
1-[2-(3-Methoxyphenyl)-1,3-benzoxazole-6-carbonyl]isonipecotic acid methyl ester
CID 24790185
Ethyl 1-{[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinecarboxylate
CID 24793142
1-(1-{[2-(3-Methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinyl)-1-propanone
CID 24819372
(R)-4,4-Dimethyl-2-(2-morpholin-4-yl-2-oxo-ethyl)-pentanoic acid [(S)-1-(benzoxazole-2-carbonyl)-butyl]-amide
CID 44452769

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione (CID 45185087) is 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)(c2cccc(F)c2)C1=O.
What is the InChIKey of 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is WXSBYQCFCYZNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-28-21(30)13-25(24(28)32,17-7-4-8-18(26)12-17)14-22(31)29-11-5-6-16(15-29)23-27-19-9-2-3-10-20(19)33-23/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3.
What are the key properties of 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione?
3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 449.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 45185087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).