[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate

C16H17BrN2O5 — CID 4749084

IUPAC[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
SMILESC=C1NC(=O)NC(c2cc(OC)c(OC(C)=O)cc2Br)C1C(C)=O
InChIInChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,14-15H,1H2,2-4H3,(H2,18,19,22)
InChIKeyOQAVWUTWLZKAOU-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.46
Rot. Bonds4

About [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate

[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate (PubChem CID 4749084) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
PubChem CID4749084
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
SMILESC=C1NC(=O)NC(c2cc(OC)c(OC(C)=O)cc2Br)C1C(C)=O
InChIInChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,14-15H,1H2,2-4H3,(H2,18,19,22)
InChIKeyOQAVWUTWLZKAOU-UHFFFAOYSA-N
XLogP2.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
The IUPAC name of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate (CID 4749084) is [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate is C=C1NC(=O)NC(c2cc(OC)c(OC(C)=O)cc2Br)C1C(C)=O.
What is the InChIKey of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
The InChIKey is OQAVWUTWLZKAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,14-15H,1H2,2-4H3,(H2,18,19,22).
What are the key properties of [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate?
[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate has a molecular weight of 397.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate is sourced from PubChem (CID 4749084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).