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

C45H51Cl2F4N7O6 — CID 146583831

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

(3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583831) has the molecular formula C45H51Cl2F4N7O6 and a molecular weight of 932.84 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146583831
• Molecular Formula: C45H51Cl2F4N7O6
• Molecular Weight: 932.84 g/mol
• Exact Mass: 931.32
• IUPAC Name: (3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: CNCc1ncc(-c2ccc(Oc3cc(Cl)cc(F)c3CN3C(=O)C[C@@H](CC(F)(F)F)C(=O)N4CCC[C@@](Cc5ccc(Cl)cc5)(C4)N(C)C(=O)[C@H](COC)NC(=O)[C@@H]3C)cc2)n1C
• InChI: InChI=1S/C45H51Cl2F4N7O6/c1-27-41(60)54-36(25-63-5)43(62)56(4)44(20-28-7-11-31(46)12-8-28)15-6-16-57(26-44)42(61)30(21-45(49,50)51)17-40(59)58(27)24-34-35(48)18-32(47)19-38(34)64-33-13-9-29(10-14-33)37-22-53-39(23-52-2)55(37)3/h7-14,18-19,22,27,30,36,52H,6,15-17,20-21,23-26H2,1-5H3,(H,54,60)/t27-,30-,36-,44+/m0/s1
• InChIKey: GZHXJDZJHHTOKD-WBUCPMPFSA-N
• XLogP: 6.93
• TPSA: 138.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.84
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583831) is (3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is CNCc1ncc(-c2ccc(Oc3cc(Cl)cc(F)c3CN3C(=O)C[C@@H](CC(F)(F)F)C(=O)N4CCC[C@@](Cc5ccc(Cl)cc5)(C4)N(C)C(=O)[C@H](COC)NC(=O)[C@@H]3C)cc2)n1C.

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

The InChIKey is GZHXJDZJHHTOKD-WBUCPMPFSA-N. The full InChI is InChI=1S/C45H51Cl2F4N7O6/c1-27-41(60)54-36(25-63-5)43(62)56(4)44(20-28-7-11-31(46)12-8-28)15-6-16-57(26-44)42(61)30(21-45(49,50)51)17-40(59)58(27)24-34-35(48)18-32(47)19-38(34)64-33-13-9-29(10-14-33)37-22-53-39(23-52-2)55(37)3/h7-14,18-19,22,27,30,36,52H,6,15-17,20-21,23-26H2,1-5H3,(H,54,60)/t27-,30-,36-,44+/m0/s1.

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

(3S,7S,10S,13R)-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 932.84 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 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-fluoro-6-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).