2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

C35H31ClFN3O5 — CID 126382646

About 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126382646) has the molecular formula C35H31ClFN3O5 and a molecular weight of 628.10 g/mol. Its IUPAC name is 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126382646
• Molecular Formula: C35H31ClFN3O5
• Molecular Weight: 628.10 g/mol
• Exact Mass: 627.19
• IUPAC Name: 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Cl)Nc1ccccc1F
• InChI: InChI=1S/C35H31ClFN3O5/c36-27-15-20(5-10-30(27)45-19-31(41)38-29-4-2-1-3-28(29)37)14-26-32(42)39-34(44)40(33(26)43)25-8-6-24(7-9-25)35-16-21-11-22(17-35)13-23(12-21)18-35/h1-10,14-15,21-23H,11-13,16-19H2,(H,38,41)(H,39,42,44)/b26-14+
• InChIKey: MZNFXMKRBDWRSU-VULFUBBASA-N
• XLogP: 6.63
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.10
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (CID 126382646) is 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Cl)Nc1ccccc1F.

What is the InChIKey of 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is MZNFXMKRBDWRSU-VULFUBBASA-N. The full InChI is InChI=1S/C35H31ClFN3O5/c36-27-15-20(5-10-30(27)45-19-31(41)38-29-4-2-1-3-28(29)37)14-26-32(42)39-34(44)40(33(26)43)25-8-6-24(7-9-25)35-16-21-11-22(17-35)13-23(12-21)18-35/h1-10,14-15,21-23H,11-13,16-19H2,(H,38,41)(H,39,42,44)/b26-14+.

What are the key properties of 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 628.10 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126382646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).