(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C46H53Cl2F3N6O6 — CID 158536349

About (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 158536349) has the molecular formula C46H53Cl2F3N6O6 and a molecular weight of 913.87 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 158536349
• Molecular Formula: C46H53Cl2F3N6O6
• Molecular Weight: 913.87 g/mol
• Exact Mass: 912.34
• IUPAC Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: COC[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
• InChI: InChI=1S/C46H53Cl2F3N6O6/c1-29-39(58)19-34(27-62-5)43(60)53-45(22-30-7-12-35(47)13-8-30)17-6-18-56(28-45)44(61)33(23-46(49,50)51)20-42(59)57(29)25-32-9-14-36(48)21-40(32)63-37-15-10-31(11-16-37)38-24-52-41(55(38)4)26-54(2)3/h7-16,21,24,29,33-34H,6,17-20,22-23,25-28H2,1-5H3,(H,53,60)/t29-,33-,34-,45+/m0/s1
• InChIKey: HNZIIULWAYIHHR-OLJYQNJDSA-N
• XLogP: 7.88
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.87
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 158536349) is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is COC[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.

What is the InChIKey of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is HNZIIULWAYIHHR-OLJYQNJDSA-N. The full InChI is InChI=1S/C46H53Cl2F3N6O6/c1-29-39(58)19-34(27-62-5)43(60)53-45(22-30-7-12-35(47)13-8-30)17-6-18-56(28-45)44(61)33(23-46(49,50)51)20-42(59)57(29)25-32-9-14-36(48)21-40(32)63-37-15-10-31(11-16-37)38-24-52-41(55(38)4)26-54(2)3/h7-16,21,24,29,33-34H,6,17-20,22-23,25-28H2,1-5H3,(H,53,60)/t29-,33-,34-,45+/m0/s1.

What are the key properties of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 913.87 g/mol, XLogP of 7.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 158536349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).