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

C51H56Cl2FN7O6 — CID 146630211

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

(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146630211) has the molecular formula C51H56Cl2FN7O6 and a molecular weight of 952.96 g/mol. Its IUPAC name is (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146630211
• Molecular Formula: C51H56Cl2FN7O6
• Molecular Weight: 952.96 g/mol
• Exact Mass: 951.37
• IUPAC Name: (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1
• InChI: InChI=1S/C51H56Cl2FN7O6/c1-33-48(64)56-43(31-62)49(65)57-51(27-35-11-15-38(52)16-12-35)19-8-22-60(32-51)50(66)37(23-34-9-4-3-5-10-34)24-47(63)61(33)29-41-42(54)25-39(53)26-45(41)67-40-17-13-36(14-18-40)44-28-55-46(58(44)2)30-59-20-6-7-21-59/h3-5,9-18,25-26,28,33,37,43,62H,6-8,19-24,27,29-32H2,1-2H3,(H,56,64)(H,57,65)/t33-,37+,43-,51+/m0/s1
• InChIKey: QIGTVOCJQDPEMI-JTSLUWFXSA-N
• XLogP: 7.10
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.96
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146630211) is (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1.

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

The InChIKey is QIGTVOCJQDPEMI-JTSLUWFXSA-N. The full InChI is InChI=1S/C51H56Cl2FN7O6/c1-33-48(64)56-43(31-62)49(65)57-51(27-35-11-15-38(52)16-12-35)19-8-22-60(32-51)50(66)37(23-34-9-4-3-5-10-34)24-47(63)61(33)29-41-42(54)25-39(53)26-45(41)67-40-17-13-36(14-18-40)44-28-55-46(58(44)2)30-59-20-6-7-21-59/h3-5,9-18,25-26,28,33,37,43,62H,6-8,19-24,27,29-32H2,1-2H3,(H,56,64)(H,57,65)/t33-,37+,43-,51+/m0/s1.

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

(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 952.96 g/mol, XLogP of 7.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-fluoro-6-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146630211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).