4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide

C33H26N4O4 — CID 3509444

About 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide

4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide (PubChem CID 3509444) has the molecular formula C33H26N4O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide
• PubChem CID: 3509444
• Molecular Formula: C33H26N4O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide
• SMILES: CC12C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12
• InChI: InChI=1S/C33H26N4O4/c1-33-29-27(26-9-5-6-10-28(26)35-29)19-20-36(33)32(40)37(31(33)39)23-15-11-21(12-16-23)30(38)34-22-13-17-25(18-14-22)41-24-7-3-2-4-8-24/h2-18,35H,19-20H2,1H3,(H,34,38)
• InChIKey: AOZRHCYBRAGBIK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide?

The IUPAC name of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide (CID 3509444) is 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide.

What is the SMILES notation for 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide?

The canonical SMILES for 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide is CC12C(=O)N(c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12.

What is the InChIKey of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide?

The InChIKey is AOZRHCYBRAGBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4/c1-33-29-27(26-9-5-6-10-28(26)35-29)19-20-36(33)32(40)37(31(33)39)23-15-11-21(12-16-23)30(38)34-22-13-17-25(18-14-22)41-24-7-3-2-4-8-24/h2-18,35H,19-20H2,1H3,(H,34,38).

What are the key properties of 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide?

4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide has a molecular weight of 542.60 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 3509444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).