(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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

C46H53Cl2F4N7O6 — CID 153496682

About (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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 153496682) has the molecular formula C46H53Cl2F4N7O6 and a molecular weight of 946.87 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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: 153496682
• Molecular Formula: C46H53Cl2F4N7O6
• Molecular Weight: 946.87 g/mol
• Exact Mass: 945.34
• IUPAC Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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: COC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(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)N(C)C1=O
• InChI: InChI=1S/C46H53Cl2F4N7O6/c1-28-42(61)54-37(26-64-6)44(63)57(5)45(21-29-8-12-32(47)13-9-29)16-7-17-58(27-45)43(62)31(22-46(50,51)52)18-41(60)59(28)24-35-36(49)19-33(48)20-39(35)65-34-14-10-30(11-15-34)38-23-53-40(56(38)4)25-55(2)3/h8-15,19-20,23,28,31,37H,7,16-18,21-22,24-27H2,1-6H3,(H,54,61)/t28-,31-,37-,45+/m0/s1
• InChIKey: MBIVPCHCGQAHRK-WHCRIPGRSA-N
• XLogP: 7.27
• TPSA: 129.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.87
LogP ≤ 5	7.27
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]-6-fluorophenyl]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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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 153496682) is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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 COC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(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)N(C)C1=O.

What is the InChIKey of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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 MBIVPCHCGQAHRK-WHCRIPGRSA-N. The full InChI is InChI=1S/C46H53Cl2F4N7O6/c1-28-42(61)54-37(26-64-6)44(63)57(5)45(21-29-8-12-32(47)13-9-29)16-7-17-58(27-45)43(62)31(22-46(50,51)52)18-41(60)59(28)24-35-36(49)19-33(48)20-39(35)65-34-14-10-30(11-15-34)38-23-53-40(56(38)4)25-55(2)3/h8-15,19-20,23,28,31,37H,7,16-18,21-22,24-27H2,1-6H3,(H,54,61)/t28-,31-,37-,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]-6-fluorophenyl]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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]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 946.87 g/mol, XLogP of 7.27, 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]-6-fluorophenyl]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 153496682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).