4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C33H26BrFN6O3 — CID 158628279

About 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 158628279) has the molecular formula C33H26BrFN6O3 and a molecular weight of 653.51 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 158628279
• Molecular Formula: C33H26BrFN6O3
• Molecular Weight: 653.51 g/mol
• Exact Mass: 652.12
• IUPAC Name: 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: [C-]#[N+]c1cc(C(=O)N2CCc3c(n4ncc(CCc5ccc(F)cc5)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br
• InChI: InChI=1S/C33H26BrFN6O3/c1-36-28-17-22(9-14-27(28)34)32(43)39-16-15-26-29(19-39)41-31(23(18-38-41)6-3-20-4-10-24(35)11-5-20)40(33(26)44)25-12-7-21(8-13-25)30(42)37-2/h4-5,7-14,17-18H,3,6,15-16,19H2,2H3,(H,37,42)
• InChIKey: HYWGZBGHVKZWAM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The IUPAC name of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 158628279) is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The canonical SMILES for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is [C-]#[N+]c1cc(C(=O)N2CCc3c(n4ncc(CCc5ccc(F)cc5)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br.

What is the InChIKey of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The InChIKey is HYWGZBGHVKZWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrFN6O3/c1-36-28-17-22(9-14-27(28)34)32(43)39-16-15-26-29(19-39)41-31(23(18-38-41)6-3-20-4-10-24(35)11-5-20)40(33(26)44)25-12-7-21(8-13-25)30(42)37-2/h4-5,7-14,17-18H,3,6,15-16,19H2,2H3,(H,37,42).

What are the key properties of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 653.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[2-(4-fluorophenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 158628279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).