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

C64H47Br2F6N15O4 — CID 163384291

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

(11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384291) has the molecular formula C64H47Br2F6N15O4 and a molecular weight of 1363.98 g/mol. Its IUPAC name is (11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: (11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384291
• Molecular Formula: C64H47Br2F6N15O4
• Molecular Weight: 1363.98 g/mol
• Exact Mass: 1361.22
• IUPAC Name: (11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(c3)nnn4Cc3ccc(Cc4cnn5c6c(c(=O)n(-c7ccc(-c8nn[nH]n8)cc7)c45)C[C@H](C)N(C(=O)c4ccc(Br)c(C(F)(F)F)c4)C6)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C64H47Br2F6N15O4/c1-34-22-46-54(32-81(34)59(88)40-14-19-50(65)48(26-40)63(67,68)69)86-57(84(61(46)90)44-16-12-39(13-17-44)56-76-78-79-77-56)43(30-73-86)25-37-8-10-38(11-9-37)31-83-53-21-18-45(28-52(53)75-80-83)85-58-42(24-36-6-4-3-5-7-36)29-74-87(58)55-33-82(35(2)23-47(55)62(85)91)60(89)41-15-20-51(66)49(27-41)64(70,71)72/h3-21,26-30,34-35H,22-25,31-33H2,1-2H3,(H,76,77,78,79)/t34-,35+/m0/s1
• InChIKey: XYMTZSXWLGOLIX-OIDHKYIRSA-N
• XLogP: 11.18
• TPSA: 204.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.98
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384291) is (11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-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-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for (11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(c3)nnn4Cc3ccc(Cc4cnn5c6c(c(=O)n(-c7ccc(-c8nn[nH]n8)cc7)c45)C[C@H](C)N(C(=O)c4ccc(Br)c(C(F)(F)F)c4)C6)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

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

The InChIKey is XYMTZSXWLGOLIX-OIDHKYIRSA-N. The full InChI is InChI=1S/C64H47Br2F6N15O4/c1-34-22-46-54(32-81(34)59(88)40-14-19-50(65)48(26-40)63(67,68)69)86-57(84(61(46)90)44-16-12-39(13-17-44)56-76-78-79-77-56)43(30-73-86)25-37-8-10-38(11-9-37)31-83-53-21-18-45(28-52(53)75-80-83)85-58-42(24-36-6-4-3-5-7-36)29-74-87(58)55-33-82(35(2)23-47(55)62(85)91)60(89)41-15-20-51(66)49(27-41)64(70,71)72/h3-21,26-30,34-35H,22-25,31-33H2,1-2H3,(H,76,77,78,79)/t34-,35+/m0/s1.

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

(11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1363.98 g/mol, XLogP of 11.18, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-[[4-[[5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzotriazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).