5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C16H15FN2O4 — CID 67789456

IUPAC5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC=CCN1C(=O)C(C(C)=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H15FN2O4/c1-3-4-9-18-14(21)13(10(2)20)15(22)19(16(18)23)12-7-5-11(17)6-8-12/h3-8,13H,9H2,1-2H3
InChIKeyYXOMERHAPMXGBN-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.90
Rot. Bonds4

About 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 67789456) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID67789456
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC=CCN1C(=O)C(C(C)=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H15FN2O4/c1-3-4-9-18-14(21)13(10(2)20)15(22)19(16(18)23)12-7-5-11(17)6-8-12/h3-8,13H,9H2,1-2H3
InChIKeyYXOMERHAPMXGBN-UHFFFAOYSA-N
XLogP1.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 67789456) is 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is CC=CCN1C(=O)C(C(C)=O)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YXOMERHAPMXGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-3-4-9-18-14(21)13(10(2)20)15(22)19(16(18)23)12-7-5-11(17)6-8-12/h3-8,13H,9H2,1-2H3.
What are the key properties of 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 318.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-but-2-enyl-3-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 67789456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).