2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C29H25BrFN3O7 — CID 126386988

About 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126386988) has the molecular formula C29H25BrFN3O7 and a molecular weight of 626.44 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126386988
• Molecular Formula: C29H25BrFN3O7
• Molecular Weight: 626.44 g/mol
• Exact Mass: 625.09
• IUPAC Name: 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)Nc3ccccc3F)C2=O)cc1OC
• InChI: InChI=1S/C29H25BrFN3O7/c1-3-12-40-24-11-9-19(15-25(24)39-2)34-28(37)20(27(36)33-29(34)38)14-17-13-18(30)8-10-23(17)41-16-26(35)32-22-7-5-4-6-21(22)31/h4-11,13-15H,3,12,16H2,1-2H3,(H,32,35)(H,33,36,38)/b20-14-
• InChIKey: LXFCCBDZCZVYTQ-ZHZULCJRSA-N
• XLogP: 5.07
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126386988) is 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)Nc3ccccc3F)C2=O)cc1OC.

What is the InChIKey of 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is LXFCCBDZCZVYTQ-ZHZULCJRSA-N. The full InChI is InChI=1S/C29H25BrFN3O7/c1-3-12-40-24-11-9-19(15-25(24)39-2)34-28(37)20(27(36)33-29(34)38)14-17-13-18(30)8-10-23(17)41-16-26(35)32-22-7-5-4-6-21(22)31/h4-11,13-15H,3,12,16H2,1-2H3,(H,32,35)(H,33,36,38)/b20-14-.

What are the key properties of 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 626.44 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126386988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).