(11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C99H79Br3ClF6N21O6 — CID 167093256

About (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 167093256) has the molecular formula C99H79Br3ClF6N21O6 and a molecular weight of 2048.01 g/mol. Its IUPAC name is (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 167093256
• Molecular Formula: C99H79Br3ClF6N21O6
• Molecular Weight: 2048.01 g/mol
• Exact Mass: 2043.37
• IUPAC Name: (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6cccc(Cn7cnnc7-c7ccc(-n8c(=O)c9c(n%10ncc(CC%11CC(Cn%12ncnc%12-c%12ccc(-n%13c(=O)c%14c(n%15ncc(Cc%16ccccc%16)c%13%15)CN(C(=O)c%13ccc(Br)c(C(F)(F)F)c%13)[C@@H](C)C%14)cc%12)C%11)c8%10)CN(C(=O)c8ccc(Br)c(Cl)c8)[C@@H](C)C9)cc7)c6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@@H](C)C4)cc2)[nH]1
• InChI: InChI=1S/C99H79Br3ClF6N21O6/c1-53-31-74-83(48-121(53)92(131)65-19-28-79(100)77(40-65)98(104,105)106)128-89(68(43-112-128)37-57-9-6-5-7-10-57)126(96(74)135)72-24-15-63(16-25-72)87-110-51-115-124(87)47-61-35-60(36-61)39-70-45-114-130-85-50-123(94(133)67-21-30-81(102)82(103)42-67)55(3)33-76(85)97(136)127(91(70)130)73-26-17-64(18-27-73)88-119-111-52-120(88)46-59-12-8-11-58(34-59)38-69-44-113-129-84-49-122(93(132)66-20-29-80(101)78(41-66)99(107,108)109)54(2)32-75(84)95(134)125(90(69)129)71-22-13-62(14-23-71)86-116-56(4)117-118-86/h5-30,34,40-45,51-55,60-61H,31-33,35-39,46-50H2,1-4H3,(H,116,117,118)/t53-,54-,55-,60?,61?/m0/s1
• InChIKey: BWLAIMLDLTZXQJ-ODWJRRKXSA-N
• XLogP: 17.93
• TPSA: 281.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.01
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 167093256) is (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

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

The canonical SMILES for (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6cccc(Cn7cnnc7-c7ccc(-n8c(=O)c9c(n%10ncc(CC%11CC(Cn%12ncnc%12-c%12ccc(-n%13c(=O)c%14c(n%15ncc(Cc%16ccccc%16)c%13%15)CN(C(=O)c%13ccc(Br)c(C(F)(F)F)c%13)[C@@H](C)C%14)cc%12)C%11)c8%10)CN(C(=O)c8ccc(Br)c(Cl)c8)[C@@H](C)C9)cc7)c6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@@H](C)C4)cc2)[nH]1.

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

The InChIKey is BWLAIMLDLTZXQJ-ODWJRRKXSA-N. The full InChI is InChI=1S/C99H79Br3ClF6N21O6/c1-53-31-74-83(48-121(53)92(131)65-19-28-79(100)77(40-65)98(104,105)106)128-89(68(43-112-128)37-57-9-6-5-7-10-57)126(96(74)135)72-24-15-63(16-25-72)87-110-51-115-124(87)47-61-35-60(36-61)39-70-45-114-130-85-50-123(94(133)67-21-30-81(102)82(103)42-67)55(3)33-76(85)97(136)127(91(70)130)73-26-17-64(18-27-73)88-119-111-52-120(88)46-59-12-8-11-58(34-59)38-69-44-113-129-84-49-122(93(132)66-20-29-80(101)78(41-66)99(107,108)109)54(2)32-75(84)95(134)125(90(69)129)71-22-13-62(14-23-71)86-116-56(4)117-118-86/h5-30,34,40-45,51-55,60-61H,31-33,35-39,46-50H2,1-4H3,(H,116,117,118)/t53-,54-,55-,60?,61?/m0/s1.

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

(11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 2048.01 g/mol, XLogP of 17.93, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-benzyl-7-[4-[2-[[3-[[(11S)-12-(4-bromo-3-chlorobenzoyl)-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-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]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclobutyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 167093256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).