N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide

C13H15FN4O3 — CID 66084653

IUPACN-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1N)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H15FN4O3/c1-7(18-5-11(19)17-12(20)6-18)13(21)16-10-3-2-8(14)4-9(10)15/h2-4,7H,5-6,15H2,1H3,(H,16,21)(H,17,19,20)
InChIKeyBICKYUJKFANUMP-UHFFFAOYSA-N
MW294.29 g/mol
LogP-0.31
Rot. Bonds3

About N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide

N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide (PubChem CID 66084653) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide
PubChem CID66084653
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC NameN-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1N)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H15FN4O3/c1-7(18-5-11(19)17-12(20)6-18)13(21)16-10-3-2-8(14)4-9(10)15/h2-4,7H,5-6,15H2,1H3,(H,16,21)(H,17,19,20)
InChIKeyBICKYUJKFANUMP-UHFFFAOYSA-N
XLogP-0.31
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 106668074
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N-(3-aminophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide (CID 66084653) is N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide is CC(C(=O)Nc1ccc(F)cc1N)N1CC(=O)NC(=O)C1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide?
The InChIKey is BICKYUJKFANUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-7(18-5-11(19)17-12(20)6-18)13(21)16-10-3-2-8(14)4-9(10)15/h2-4,7H,5-6,15H2,1H3,(H,16,21)(H,17,19,20).
What are the key properties of N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide?
N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide has a molecular weight of 294.29 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide is sourced from PubChem (CID 66084653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).