[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C26H27FN2O5 — CID 23774444

IUPAC[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3ccc(F)cc3)C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C26H27FN2O5/c1-17(30)34-22-14-12-21(13-15-22)29-24(31)16-23(26(29)33)28(20-6-4-2-3-5-7-20)25(32)18-8-10-19(27)11-9-18/h8-15,20,23H,2-7,16H2,1H3
InChIKeyKBJNUEIXONHZQG-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.25
Rot. Bonds5

About [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23774444) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23774444
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3ccc(F)cc3)C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C26H27FN2O5/c1-17(30)34-22-14-12-21(13-15-22)29-24(31)16-23(26(29)33)28(20-6-4-2-3-5-7-20)25(32)18-8-10-19(27)11-9-18/h8-15,20,23H,2-7,16H2,1H3
InChIKeyKBJNUEIXONHZQG-UHFFFAOYSA-N
XLogP4.25
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23774444) is [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3ccc(F)cc3)C3CCCCCC3)C2=O)cc1.
What is the InChIKey of [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is KBJNUEIXONHZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-17(30)34-22-14-12-21(13-15-22)29-24(31)16-23(26(29)33)28(20-6-4-2-3-5-7-20)25(32)18-8-10-19(27)11-9-18/h8-15,20,23H,2-7,16H2,1H3.
What are the key properties of [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 466.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23774444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).