2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide

C34H35FN4O3 — CID 73256215

About 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide

2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide (PubChem CID 73256215) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide
• PubChem CID: 73256215
• Molecular Formula: C34H35FN4O3
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.27
• IUPAC Name: 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide
• SMILES: CC(C)CCCC(C)NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O
• InChI: InChI=1S/C34H35FN4O3/c1-20(2)9-8-10-21(3)36-32(40)25-12-5-7-14-28(25)39-33(41)29-19-26-24-11-4-6-13-27(24)37-30(26)31(38(29)34(39)42)22-15-17-23(35)18-16-22/h4-7,11-18,20-21,29,31,37H,8-10,19H2,1-3H3,(H,36,40)
• InChIKey: UHIVCBYOSUWBFO-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide?

The IUPAC name of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide (CID 73256215) is 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide.

What is the SMILES notation for 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide?

The canonical SMILES for 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide is CC(C)CCCC(C)NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O.

What is the InChIKey of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide?

The InChIKey is UHIVCBYOSUWBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-20(2)9-8-10-21(3)36-32(40)25-12-5-7-14-28(25)39-33(41)29-19-26-24-11-4-6-13-27(24)37-30(26)31(38(29)34(39)42)22-15-17-23(35)18-16-22/h4-7,11-18,20-21,29,31,37H,8-10,19H2,1-3H3,(H,36,40).

What are the key properties of 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide?

2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide has a molecular weight of 566.68 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(6-methylheptan-2-yl)benzamide is sourced from PubChem (CID 73256215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).