7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C61H56BrClF6N14O4 — CID 163383921

About 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383921) has the molecular formula C61H56BrClF6N14O4 and a molecular weight of 1278.56 g/mol. Its IUPAC name is 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163383921
• Molecular Formula: C61H56BrClF6N14O4
• Molecular Weight: 1278.56 g/mol
• Exact Mass: 1276.34
• IUPAC Name: 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(CC(C)CCc6n[nH]nc6-c6ccc(-n7c(=O)c8c(n9ncc(CC(C)C)c79)CN(C(=O)c7ccc(Cl)c(C(F)(F)F)c7)C(C)C8)cc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)ccc12
• InChI: InChI=1S/C61H56BrClF6N14O4/c1-30(2)19-37-26-71-82-50-28-79(57(85)36-11-17-47(63)45(24-36)61(67,68)69)32(4)21-42(50)58(86)80(54(37)82)39-12-8-34(9-13-39)52-48(74-77-75-52)18-7-31(3)20-38-27-72-83-51-29-78(56(84)35-10-16-46(62)44(23-35)60(64,65)66)33(5)22-43(51)59(87)81(55(38)83)40-14-15-41-49(25-40)73-76-53(41)70-6/h8-17,23-27,30-33H,7,18-22,28-29H2,1-6H3,(H2,70,73,76)(H,74,75,77)
• InChIKey: YAOCHOMEDWUSAD-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 201.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.56
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383921) is 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(CC(C)CCc6n[nH]nc6-c6ccc(-n7c(=O)c8c(n9ncc(CC(C)C)c79)CN(C(=O)c7ccc(Cl)c(C(F)(F)F)c7)C(C)C8)cc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)ccc12.

What is the InChIKey of 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is YAOCHOMEDWUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56BrClF6N14O4/c1-30(2)19-37-26-71-82-50-28-79(57(85)36-11-17-47(63)45(24-36)61(67,68)69)32(4)21-42(50)58(86)80(54(37)82)39-12-8-34(9-13-39)52-48(74-77-75-52)18-7-31(3)20-38-27-72-83-51-29-78(56(84)35-10-16-46(62)44(23-35)60(64,65)66)33(5)22-43(51)59(87)81(55(38)83)40-14-15-41-49(25-40)73-76-53(41)70-6/h8-17,23-27,30-33H,7,18-22,28-29H2,1-6H3,(H2,70,73,76)(H,74,75,77).

What are the key properties of 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1278.56 g/mol, XLogP of 11.62, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).