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

C46H50Cl2F4N6O6 — CID 147983979

About (3S,7S,10S,13R)-6-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 147983979) has the molecular formula C46H50Cl2F4N6O6 and a molecular weight of 929.84 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 147983979
• Molecular Formula: C46H50Cl2F4N6O6
• Molecular Weight: 929.84 g/mol
• Exact Mass: 928.31
• IUPAC Name: (3S,7S,10S,13R)-6-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: C[C@H]1C(=O)C[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](CC(F)(F)F)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN3CCC3)n2C)cc1
• InChI: InChI=1S/C46H50Cl2F4N6O6/c1-28-39(60)17-32(26-59)43(62)54-45(21-29-5-9-33(47)10-6-29)13-3-16-57(27-45)44(63)31(22-46(50,51)52)18-42(61)58(28)24-36-37(49)19-34(48)20-40(36)64-35-11-7-30(8-12-35)38-23-53-41(55(38)2)25-56-14-4-15-56/h5-12,19-20,23,28,31-32,59H,3-4,13-18,21-22,24-27H2,1-2H3,(H,54,62)/t28-,31-,32-,45+/m0/s1
• InChIKey: ITTQJZKZJDBSFH-IEUHIEPBSA-N
• XLogP: 7.51
• TPSA: 137.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.84
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,13R)-6-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 147983979) is (3S,7S,10S,13R)-6-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is C[C@H]1C(=O)C[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](CC(F)(F)F)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN3CCC3)n2C)cc1.

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

The InChIKey is ITTQJZKZJDBSFH-IEUHIEPBSA-N. The full InChI is InChI=1S/C46H50Cl2F4N6O6/c1-28-39(60)17-32(26-59)43(62)54-45(21-29-5-9-33(47)10-6-29)13-3-16-57(27-45)44(63)31(22-46(50,51)52)18-42(61)58(28)24-36-37(49)19-34(48)20-40(36)64-35-11-7-30(8-12-35)38-23-53-41(55(38)2)25-56-14-4-15-56/h5-12,19-20,23,28,31-32,59H,3-4,13-18,21-22,24-27H2,1-2H3,(H,54,62)/t28-,31-,32-,45+/m0/s1.

What are the key properties of (3S,7S,10S,13R)-6-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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 929.84 g/mol, XLogP of 7.51, 11 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-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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 147983979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).