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

C31H22FN3O5 — CID 126388174

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

N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126388174) has the molecular formula C31H22FN3O5 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126388174
• Molecular Formula: C31H22FN3O5
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.15
• IUPAC Name: N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: O=C(COc1cccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c1)Nc1ccccc1F
• InChI: InChI=1S/C31H22FN3O5/c32-26-16-7-8-17-27(26)33-28(36)20-40-24-15-9-10-21(18-24)19-25-29(37)34(22-11-3-1-4-12-22)31(39)35(30(25)38)23-13-5-2-6-14-23/h1-19H,20H2,(H,33,36)
• InChIKey: XYGBFTZSIQJDPQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
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 N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126388174) is N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1cccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c1)Nc1ccccc1F.

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

The InChIKey is XYGBFTZSIQJDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O5/c32-26-16-7-8-17-27(26)33-28(36)20-40-24-15-9-10-21(18-24)19-25-29(37)34(22-11-3-1-4-12-22)31(39)35(30(25)38)23-13-5-2-6-14-23/h1-19H,20H2,(H,33,36).

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

N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 535.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126388174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).