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

C51H56Cl2F2N8O6 — CID 146584078

IUPAC(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESC[C@H]1C(=O)N[C@@H](COC(F)F)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccn2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1
InChIInChI=1S/C51H56Cl2F2N8O6/c1-33-47(65)58-42(31-68-50(54)55)48(66)59-51(27-34-9-14-38(52)15-10-34)19-7-23-62(32-51)49(67)37(24-40-8-3-4-20-56-40)25-46(64)63(33)29-36-11-16-39(53)26-44(36)69-41-17-12-35(13-18-41)43-28-57-45(60(43)2)30-61-21-5-6-22-61/h3-4,8-18,20,26,28,33,37,42,50H,5-7,19,21-25,27,29-32H2,1-2H3,(H,58,65)(H,59,66)/t33-,37+,42-,51+/m0/s1
InChIKeyVRGJJLZFFNOPRG-MGRLLYTESA-N
MW985.96 g/mol
LogP7.60
Rot. Bonds14

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

(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146584078) has the molecular formula C51H56Cl2F2N8O6 and a molecular weight of 985.96 g/mol. Its IUPAC name is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
PubChem CID146584078
Molecular FormulaC51H56Cl2F2N8O6
Molecular Weight985.96 g/mol
Exact Mass984.37
IUPAC Name(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESC[C@H]1C(=O)N[C@@H](COC(F)F)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccn2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1
InChIInChI=1S/C51H56Cl2F2N8O6/c1-33-47(65)58-42(31-68-50(54)55)48(66)59-51(27-34-9-14-38(52)15-10-34)19-7-23-62(32-51)49(67)37(24-40-8-3-4-20-56-40)25-46(64)63(33)29-36-11-16-39(53)26-44(36)69-41-17-12-35(13-18-41)43-28-57-45(60(43)2)30-61-21-5-6-22-61/h3-4,8-18,20,26,28,33,37,42,50H,5-7,19,21-25,27,29-32H2,1-2H3,(H,58,65)(H,59,66)/t33-,37+,42-,51+/m0/s1
InChIKeyVRGJJLZFFNOPRG-MGRLLYTESA-N
XLogP7.60
TPSA151.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.96
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The IUPAC name of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146584078) is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is C[C@H]1C(=O)N[C@@H](COC(F)F)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccn2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1.
What is the InChIKey of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The InChIKey is VRGJJLZFFNOPRG-MGRLLYTESA-N. The full InChI is InChI=1S/C51H56Cl2F2N8O6/c1-33-47(65)58-42(31-68-50(54)55)48(66)59-51(27-34-9-14-38(52)15-10-34)19-7-23-62(32-51)49(67)37(24-40-8-3-4-20-56-40)25-46(64)63(33)29-36-11-16-39(53)26-44(36)69-41-17-12-35(13-18-41)43-28-57-45(60(43)2)30-61-21-5-6-22-61/h3-4,8-18,20,26,28,33,37,42,50H,5-7,19,21-25,27,29-32H2,1-2H3,(H,58,65)(H,59,66)/t33-,37+,42-,51+/m0/s1.
What are the key properties of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 985.96 g/mol, XLogP of 7.60, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(difluoromethoxymethyl)-7-methyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146584078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).