4-[12-(4-bromo-3-cyanobenzoyl)-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

C31H23BrFN7O3 — CID 155445721

About 4-[12-(4-bromo-3-cyanobenzoyl)-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-cyanobenzoyl)-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 155445721) has the molecular formula C31H23BrFN7O3 and a molecular weight of 640.47 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-cyanobenzoyl)-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-cyanobenzoyl)-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: 155445721
• Molecular Formula: C31H23BrFN7O3
• Molecular Weight: 640.47 g/mol
• Exact Mass: 639.10
• IUPAC Name: 4-[12-(4-bromo-3-cyanobenzoyl)-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(C#N)c2)CC3)cc1
• InChI: InChI=1S/C31H23BrFN7O3/c1-35-28(41)18-2-9-23(10-3-18)39-29-26(37-22-7-5-21(33)6-8-22)16-36-40(29)27-17-38(13-12-24(27)31(39)43)30(42)19-4-11-25(32)20(14-19)15-34/h2-11,14,16,37H,12-13,17H2,1H3,(H,35,41)
• InChIKey: ZTPNKRRJCGELPH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 124.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-cyanobenzoyl)-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-cyanobenzoyl)-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 155445721) is 4-[12-(4-bromo-3-cyanobenzoyl)-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-cyanobenzoyl)-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-cyanobenzoyl)-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(C#N)c2)CC3)cc1.

What is the InChIKey of 4-[12-(4-bromo-3-cyanobenzoyl)-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 ZTPNKRRJCGELPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrFN7O3/c1-35-28(41)18-2-9-23(10-3-18)39-29-26(37-22-7-5-21(33)6-8-22)16-36-40(29)27-17-38(13-12-24(27)31(39)43)30(42)19-4-11-25(32)20(14-19)15-34/h2-11,14,16,37H,12-13,17H2,1H3,(H,35,41).

What are the key properties of 4-[12-(4-bromo-3-cyanobenzoyl)-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-cyanobenzoyl)-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 640.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 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-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 155445721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).