2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C27H20FN3O8 — CID 21168526

About 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 21168526) has the molecular formula C27H20FN3O8 and a molecular weight of 533.47 g/mol. Its IUPAC name is 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 21168526
• Molecular Formula: C27H20FN3O8
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.12
• IUPAC Name: 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H20FN3O8/c1-36-21-4-2-3-15(24(21)37-13-23(32)29-17-7-5-16(28)6-8-17)11-19-25(33)30-27(35)31(26(19)34)18-9-10-20-22(12-18)39-14-38-20/h2-12H,13-14H2,1H3,(H,29,32)(H,30,33,35)/b19-11-
• InChIKey: AXKVJBKBFQNTJK-ODLFYWEKSA-N
• XLogP: 3.25
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 21168526) is 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is AXKVJBKBFQNTJK-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H20FN3O8/c1-36-21-4-2-3-15(24(21)37-13-23(32)29-17-7-5-16(28)6-8-17)11-19-25(33)30-27(35)31(26(19)34)18-9-10-20-22(12-18)39-14-38-20/h2-12H,13-14H2,1H3,(H,29,32)(H,30,33,35)/b19-11-.

What are the key properties of 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 533.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21168526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).