2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide

C23H26FN3O4 — CID 145070308

IUPAC2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide
SMILESC/C=C\C=C1\C(=O)N(C(CCC=O)C(=O)NC)C\C1=C/NCc1cccc(C=O)c1F
InChIInChI=1S/C23H26FN3O4/c1-3-4-9-19-18(13-26-12-16-7-5-8-17(15-29)21(16)24)14-27(23(19)31)20(10-6-11-28)22(30)25-2/h3-5,7-9,11,13,15,20,26H,6,10,12,14H2,1-2H3,(H,25,30)/b4-3-,18-13+,19-9+
InChIKeyBTNOWYADYSUCQQ-KIZCUCFBSA-N
MW427.48 g/mol
LogP2.05
Rot. Bonds10

About 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide

2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide (PubChem CID 145070308) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide
PubChem CID145070308
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide
SMILESC/C=C\C=C1\C(=O)N(C(CCC=O)C(=O)NC)C\C1=C/NCc1cccc(C=O)c1F
InChIInChI=1S/C23H26FN3O4/c1-3-4-9-19-18(13-26-12-16-7-5-8-17(15-29)21(16)24)14-27(23(19)31)20(10-6-11-28)22(30)25-2/h3-5,7-9,11,13,15,20,26H,6,10,12,14H2,1-2H3,(H,25,30)/b4-3-,18-13+,19-9+
InChIKeyBTNOWYADYSUCQQ-KIZCUCFBSA-N
XLogP2.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide (CID 145070308) is 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide is C/C=C\C=C1\C(=O)N(C(CCC=O)C(=O)NC)C\C1=C/NCc1cccc(C=O)c1F.
What is the InChIKey of 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide?
The InChIKey is BTNOWYADYSUCQQ-KIZCUCFBSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-3-4-9-19-18(13-26-12-16-7-5-8-17(15-29)21(16)24)14-27(23(19)31)20(10-6-11-28)22(30)25-2/h3-5,7-9,11,13,15,20,26H,6,10,12,14H2,1-2H3,(H,25,30)/b4-3-,18-13+,19-9+.
What are the key properties of 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide?
2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide has a molecular weight of 427.48 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[(2-fluoro-3-formylphenyl)methylamino]methylidene]-2-oxopyrrolidin-1-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).