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

C33H27BrN6O4 — CID 155655952

About 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 155655952) has the molecular formula C33H27BrN6O4 and a molecular weight of 651.52 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 155655952
• Molecular Formula: C33H27BrN6O4
• Molecular Weight: 651.52 g/mol
• Exact Mass: 650.13
• IUPAC Name: 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-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(Cc5ccc(OC)cc5)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br
• InChI: InChI=1S/C33H27BrN6O4/c1-35-28-17-22(8-13-27(28)34)32(42)38-15-14-26-29(19-38)40-31(23(18-37-40)16-20-4-11-25(44-3)12-5-20)39(33(26)43)24-9-6-21(7-10-24)30(41)36-2/h4-13,17-18H,14-16,19H2,2-3H3,(H,36,41)
• InChIKey: GKKSVRAVTLWJEY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155655952) is 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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(Cc5ccc(OC)cc5)c4n(-c4ccc(C(=O)NC)cc4)c3=O)C2)ccc1Br.

What is the InChIKey of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-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 GKKSVRAVTLWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN6O4/c1-35-28-17-22(8-13-27(28)34)32(42)38-15-14-26-29(19-38)40-31(23(18-37-40)16-20-4-11-25(44-3)12-5-20)39(33(26)43)24-9-6-21(7-10-24)30(41)36-2/h4-13,17-18H,14-16,19H2,2-3H3,(H,36,41).

What are the key properties of 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 651.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(4-bromo-3-isocyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-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 155655952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).