5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C63H47Br2ClF3N15O4 — CID 163383937

About 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383937) has the molecular formula C63H47Br2ClF3N15O4 and a molecular weight of 1330.42 g/mol. Its IUPAC name is 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163383937
• Molecular Formula: C63H47Br2ClF3N15O4
• Molecular Weight: 1330.42 g/mol
• Exact Mass: 1327.19
• IUPAC Name: 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CNc1nnc2cc(-n3c(=O)c4c(n5ncc(Cc6ccc(Cn7cnnc7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)CC9)cc7)cc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccn12
• InChI: InChI=1S/C63H47Br2ClF3N15O4/c1-70-62-76-74-54-29-45(19-24-80(54)62)82-57-43(31-73-84(57)53-34-78(23-21-47(53)61(82)88)59(86)41-14-18-50(65)51(66)28-41)26-37-7-9-38(10-8-37)32-79-35-71-75-55(79)39-11-15-44(16-12-39)81-56-42(25-36-5-3-2-4-6-36)30-72-83(56)52-33-77(22-20-46(52)60(81)87)58(85)40-13-17-49(64)48(27-40)63(67,68)69/h2-19,24,27-31,35H,20-23,25-26,32-34H2,1H3,(H,70,76)
• InChIKey: FNRYLEFSTDNHFS-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 192.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.42
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383937) is 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNc1nnc2cc(-n3c(=O)c4c(n5ncc(Cc6ccc(Cn7cnnc7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)CC9)cc7)cc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccn12.

What is the InChIKey of 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is FNRYLEFSTDNHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47Br2ClF3N15O4/c1-70-62-76-74-54-29-45(19-24-80(54)62)82-57-43(31-73-84(57)53-34-78(23-21-47(53)61(82)88)59(86)41-14-18-50(65)51(66)28-41)26-37-7-9-38(10-8-37)32-79-35-71-75-55(79)39-11-15-44(16-12-39)81-56-42(25-36-5-3-2-4-6-36)30-72-83(56)52-33-77(22-20-46(52)60(81)87)58(85)40-13-17-49(64)48(27-40)63(67,68)69/h2-19,24,27-31,35H,20-23,25-26,32-34H2,1H3,(H,70,76).

What are the key properties of 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1330.42 g/mol, XLogP of 10.45, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).