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

C30H23BrClFN6O3 — CID 155445999

About 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 155445999) has the molecular formula C30H23BrClFN6O3 and a molecular weight of 649.91 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 155445999
• Molecular Formula: C30H23BrClFN6O3
• Molecular Weight: 649.91 g/mol
• Exact Mass: 648.07
• IUPAC Name: 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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(Nc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
• InChI: InChI=1S/C30H23BrClFN6O3/c1-34-27(40)17-2-9-21(10-3-17)38-28-25(36-20-7-5-19(33)6-8-20)15-35-39(28)26-16-37(13-12-22(26)30(38)42)29(41)18-4-11-23(31)24(32)14-18/h2-11,14-15,36H,12-13,16H2,1H3,(H,34,40)
• InChIKey: AFLPZYPZYQXMLP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.91
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155445999) is 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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-chlorobenzoyl)-5-(4-fluoroanilino)-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-chlorobenzoyl)-5-(4-fluoroanilino)-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(Nc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.

What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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 AFLPZYPZYQXMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrClFN6O3/c1-34-27(40)17-2-9-21(10-3-17)38-28-25(36-20-7-5-19(33)6-8-20)15-35-39(28)26-16-37(13-12-22(26)30(38)42)29(41)18-4-11-23(31)24(32)14-18/h2-11,14-15,36H,12-13,16H2,1H3,(H,34,40).

What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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-chlorobenzoyl)-5-(4-fluoroanilino)-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 649.91 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-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 155445999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).