[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C26H27FN2O5 — CID 23096155

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NC3CCCCCC3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H27FN2O5/c27-19-11-7-17(8-12-19)23(30)16-34-26(33)18-9-13-21(14-10-18)29-24(31)15-22(25(29)32)28-20-5-3-1-2-4-6-20/h7-14,20,22,28H,1-6,15-16H2
InChIKeyDTZYJUAITOANRD-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.81
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23096155) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23096155
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NC3CCCCCC3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H27FN2O5/c27-19-11-7-17(8-12-19)23(30)16-34-26(33)18-9-13-21(14-10-18)29-24(31)15-22(25(29)32)28-20-5-3-1-2-4-6-20/h7-14,20,22,28H,1-6,15-16H2
InChIKeyDTZYJUAITOANRD-UHFFFAOYSA-N
XLogP3.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099454
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097666
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22775595
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170123
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(2-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099532
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168223
(3S)-1-(4-bromophenyl)-3-(cyclopentylamino)pyrrolidine-2,5-dione
CID 706670
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98278655

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23096155) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(NC3CCCCCC3)C2=O)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DTZYJUAITOANRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c27-19-11-7-17(8-12-19)23(30)16-34-26(33)18-9-13-21(14-10-18)29-24(31)15-22(25(29)32)28-20-5-3-1-2-4-6-20/h7-14,20,22,28H,1-6,15-16H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 466.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23096155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).