2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide

C18H22FN3O3 — CID 53005719

IUPAC2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(CC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C18H22FN3O3/c1-3-9-20-16(23)15(4-2)22-11-10-21(17(24)18(22)25)12-13-5-7-14(19)8-6-13/h3,5-8,15H,1,4,9-12H2,2H3,(H,20,23)
InChIKeyDEOWWIACOSYTEZ-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.08
Rot. Bonds7

About 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide (PubChem CID 53005719) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide
PubChem CID53005719
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(CC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C18H22FN3O3/c1-3-9-20-16(23)15(4-2)22-11-10-21(17(24)18(22)25)12-13-5-7-14(19)8-6-13/h3,5-8,15H,1,4,9-12H2,2H3,(H,20,23)
InChIKeyDEOWWIACOSYTEZ-UHFFFAOYSA-N
XLogP1.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide (CID 53005719) is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide is C=CCNC(=O)C(CC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide?
The InChIKey is DEOWWIACOSYTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-3-9-20-16(23)15(4-2)22-11-10-21(17(24)18(22)25)12-13-5-7-14(19)8-6-13/h3,5-8,15H,1,4,9-12H2,2H3,(H,20,23).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide?
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide has a molecular weight of 347.39 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-prop-2-enylbutanamide is sourced from PubChem (CID 53005719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).