(7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C46H54Cl2F3N7O7 — CID 146631017

About (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

(7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146631017) has the molecular formula C46H54Cl2F3N7O7 and a molecular weight of 944.88 g/mol. Its IUPAC name is (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146631017
• Molecular Formula: C46H54Cl2F3N7O7
• Molecular Weight: 944.88 g/mol
• Exact Mass: 943.34
• IUPAC Name: (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)CC(OCC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O
• InChI: InChI=1S/C46H54Cl2F3N7O7/c1-29-42(60)53-36(26-63-6)43(61)56(5)45(22-30-8-13-33(47)14-9-30)18-7-19-57(27-45)44(62)39(64-28-46(49,50)51)21-41(59)58(29)24-32-10-15-34(48)20-38(32)65-35-16-11-31(12-17-35)37-23-52-40(55(37)4)25-54(2)3/h8-17,20,23,29,36,39H,7,18-19,21-22,24-28H2,1-6H3,(H,53,60)/t29-,36-,39?,45+/m0/s1
• InChIKey: GJHJIRZHKBHLMB-WOLIMADISA-N
• XLogP: 6.51
• TPSA: 138.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.88
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The IUPAC name of (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146631017) is (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

What is the SMILES notation for (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The canonical SMILES for (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)CC(OCC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.

What is the InChIKey of (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is GJHJIRZHKBHLMB-WOLIMADISA-N. The full InChI is InChI=1S/C46H54Cl2F3N7O7/c1-29-42(60)53-36(26-63-6)43(61)56(5)45(22-30-8-13-33(47)14-9-30)18-7-19-57(27-45)44(62)39(64-28-46(49,50)51)21-41(59)58(29)24-32-10-15-34(48)20-38(32)65-35-16-11-31(12-17-35)37-23-52-40(55(37)4)25-54(2)3/h8-17,20,23,29,36,39H,7,18-19,21-22,24-28H2,1-6H3,(H,53,60)/t29-,36-,39?,45+/m0/s1.

What are the key properties of (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

(7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 944.88 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethoxy)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146631017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).