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

C68H52Br2F6N14O4 — CID 163384006

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

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384006) has the molecular formula C68H52Br2F6N14O4 and a molecular weight of 1403.05 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-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-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384006
• Molecular Formula: C68H52Br2F6N14O4
• Molecular Weight: 1403.05 g/mol
• Exact Mass: 1400.26
• IUPAC Name: (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1cnn(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6cccc(Cc7nn[nH]c7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)[C@@H](C)C9)cc7)c6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@@H](C)C4)cc2)n1
• InChI: InChI=1S/C68H52Br2F6N14O4/c1-37-32-79-90(82-37)50-20-18-49(19-21-50)87-62-47(34-78-89(62)59-36-85(39(3)25-52(59)66(87)94)64(92)45-15-23-56(70)54(31-45)68(74,75)76)28-41-10-7-11-42(26-41)29-57-60(81-83-80-57)43-12-16-48(17-13-43)86-61-46(27-40-8-5-4-6-9-40)33-77-88(61)58-35-84(38(2)24-51(58)65(86)93)63(91)44-14-22-55(69)53(30-44)67(71,72)73/h4-23,26,30-34,38-39H,24-25,27-29,35-36H2,1-3H3,(H,80,81,83)/t38-,39-/m0/s1
• InChIKey: CBXNFEGGLTWQIO-YDAXCOIMSA-N
• XLogP: 12.47
• TPSA: 191.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.05
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-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-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384006) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-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-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-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-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1cnn(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6cccc(Cc7nn[nH]c7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)[C@@H](C)C9)cc7)c6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@@H](C)C4)cc2)n1.

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

The InChIKey is CBXNFEGGLTWQIO-YDAXCOIMSA-N. The full InChI is InChI=1S/C68H52Br2F6N14O4/c1-37-32-79-90(82-37)50-20-18-49(19-21-50)87-62-47(34-78-89(62)59-36-85(39(3)25-52(59)66(87)94)64(92)45-15-23-56(70)54(31-45)68(74,75)76)28-41-10-7-11-42(26-41)29-57-60(81-83-80-57)43-12-16-48(17-13-43)86-61-46(27-40-8-5-4-6-9-40)33-77-88(61)58-35-84(38(2)24-51(58)65(86)93)63(91)44-14-22-55(69)53(30-44)67(71,72)73/h4-23,26,30-34,38-39H,24-25,27-29,35-36H2,1-3H3,(H,80,81,83)/t38-,39-/m0/s1.

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

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-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 1403.05 g/mol, XLogP of 12.47, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-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]-1H-triazol-5-yl]phenyl]-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 163384006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).