(E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide

C18H20FN3O3 — CID 142901511

IUPAC(E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide
SMILESO=C(/C=C/N1CCN(Cc2ccc(F)cc2)C(=O)/C1=C\O)NC1CC1
InChIInChI=1S/C18H20FN3O3/c19-14-3-1-13(2-4-14)11-22-10-9-21(16(12-23)18(22)25)8-7-17(24)20-15-5-6-15/h1-4,7-8,12,15,23H,5-6,9-11H2,(H,20,24)/b8-7+,16-12+
InChIKeyHDOGTUOHTUZEJA-PXARDFSYSA-N
MW345.37 g/mol
LogP1.66
Rot. Bonds5

About (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide

(E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide (PubChem CID 142901511) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide
PubChem CID142901511
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide
SMILESO=C(/C=C/N1CCN(Cc2ccc(F)cc2)C(=O)/C1=C\O)NC1CC1
InChIInChI=1S/C18H20FN3O3/c19-14-3-1-13(2-4-14)11-22-10-9-21(16(12-23)18(22)25)8-7-17(24)20-15-5-6-15/h1-4,7-8,12,15,23H,5-6,9-11H2,(H,20,24)/b8-7+,16-12+
InChIKeyHDOGTUOHTUZEJA-PXARDFSYSA-N
XLogP1.66
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide (CID 142901511) is (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide is O=C(/C=C/N1CCN(Cc2ccc(F)cc2)C(=O)/C1=C\O)NC1CC1.
What is the InChIKey of (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide?
The InChIKey is HDOGTUOHTUZEJA-PXARDFSYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-14-3-1-13(2-4-14)11-22-10-9-21(16(12-23)18(22)25)8-7-17(24)20-15-5-6-15/h1-4,7-8,12,15,23H,5-6,9-11H2,(H,20,24)/b8-7+,16-12+.
What are the key properties of (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide?
(E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide has a molecular weight of 345.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-[(2E)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethylidene)-3-oxopiperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 142901511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).