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

C33H23BrFN7O3 — CID 155446021

About 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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 155446021) has the molecular formula C33H23BrFN7O3 and a molecular weight of 664.50 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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: 155446021
• Molecular Formula: C33H23BrFN7O3
• Molecular Weight: 664.50 g/mol
• Exact Mass: 663.10
• IUPAC Name: 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(C#N)cc5F)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
• InChI: InChI=1S/C33H23BrFN7O3/c1-38-30(43)20-4-7-25(8-5-20)41-31-24(13-21-3-2-19(15-36)12-28(21)35)17-39-42(31)29-18-40(11-10-26(29)33(41)45)32(44)22-6-9-27(34)23(14-22)16-37/h2-9,12,14,17H,10-11,13,18H2,1H3,(H,38,43)
• InChIKey: DBDQEAJSOJNIRF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 136.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.50
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155446021) is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(C#N)cc5F)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1.

What is the InChIKey of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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 DBDQEAJSOJNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrFN7O3/c1-38-30(43)20-4-7-25(8-5-20)41-31-24(13-21-3-2-19(15-36)12-28(21)35)17-39-42(31)29-18-40(11-10-26(29)33(41)45)32(44)22-6-9-27(34)23(14-22)16-37/h2-9,12,14,17H,10-11,13,18H2,1H3,(H,38,43).

What are the key properties of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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 664.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-cyano-2-fluorophenyl)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 155446021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).