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

C48H57Cl2FN6O6 — CID 147318592

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

(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 147318592) has the molecular formula C48H57Cl2FN6O6 and a molecular weight of 903.92 g/mol. Its IUPAC name is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 147318592
• Molecular Formula: C48H57Cl2FN6O6
• Molecular Weight: 903.92 g/mol
• Exact Mass: 902.37
• IUPAC Name: (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-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](CC2CCC2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
• InChI: InChI=1S/C48H57Cl2FN6O6/c1-30-42(59)20-35(28-58)46(61)53-48(24-32-9-13-36(49)14-10-32)17-6-18-56(29-48)47(62)34(19-31-7-5-8-31)21-45(60)57(30)26-39-40(51)22-37(50)23-43(39)63-38-15-11-33(12-16-38)41-25-52-44(55(41)4)27-54(2)3/h9-16,22-23,25,30-31,34-35,58H,5-8,17-21,24,26-29H2,1-4H3,(H,53,61)/t30-,34+,35-,48+/m0/s1
• InChIKey: CZIXFTCZNWMIMU-LOYAFKCXSA-N
• XLogP: 7.60
• TPSA: 137.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.92
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 147318592) is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-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](CC2CCC2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1.

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

The InChIKey is CZIXFTCZNWMIMU-LOYAFKCXSA-N. The full InChI is InChI=1S/C48H57Cl2FN6O6/c1-30-42(59)20-35(28-58)46(61)53-48(24-32-9-13-36(49)14-10-32)17-6-18-56(29-48)47(62)34(19-31-7-5-8-31)21-45(60)57(30)26-39-40(51)22-37(50)23-43(39)63-38-15-11-33(12-16-38)41-25-52-44(55(41)4)27-54(2)3/h9-16,22-23,25,30-31,34-35,58H,5-8,17-21,24,26-29H2,1-4H3,(H,53,61)/t30-,34+,35-,48+/m0/s1.

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

(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 903.92 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 147318592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).