5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile

C17H14FN3O4 — CID 67789226

IUPAC5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile
SMILESC=CC(C)N1C(=O)C(C(C)=O)C(=O)N(c2ccc(F)c(C#N)c2)C1=O
InChIInChI=1S/C17H14FN3O4/c1-4-9(2)20-15(23)14(10(3)22)16(24)21(17(20)25)12-5-6-13(18)11(7-12)8-19/h4-7,9,14H,1H2,2-3H3
InChIKeyUPHMMXTWQROXDQ-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.77
Rot. Bonds4

About 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile

5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile (PubChem CID 67789226) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile
PubChem CID67789226
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile
SMILESC=CC(C)N1C(=O)C(C(C)=O)C(=O)N(c2ccc(F)c(C#N)c2)C1=O
InChIInChI=1S/C17H14FN3O4/c1-4-9(2)20-15(23)14(10(3)22)16(24)21(17(20)25)12-5-6-13(18)11(7-12)8-19/h4-7,9,14H,1H2,2-3H3
InChIKeyUPHMMXTWQROXDQ-UHFFFAOYSA-N
XLogP1.77
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile (CID 67789226) is 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile is C=CC(C)N1C(=O)C(C(C)=O)C(=O)N(c2ccc(F)c(C#N)c2)C1=O.
What is the InChIKey of 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile?
The InChIKey is UPHMMXTWQROXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-4-9(2)20-15(23)14(10(3)22)16(24)21(17(20)25)12-5-6-13(18)11(7-12)8-19/h4-7,9,14H,1H2,2-3H3.
What are the key properties of 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile?
5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile has a molecular weight of 343.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-3-but-3-en-2-yl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 67789226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).