(3R,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-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C50H57Cl2FN8O6 — CID 146583825

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]-10-(methoxymethyl)-7,12-dimethyl-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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583825) has the molecular formula C50H57Cl2FN8O6 and a molecular weight of 955.96 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]-10-(methoxymethyl)-7,12-dimethyl-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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146583825
• Molecular Formula: C50H57Cl2FN8O6
• Molecular Weight: 955.96 g/mol
• Exact Mass: 954.38
• 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]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-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](Cc2ccccn2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O
• InChI: InChI=1S/C50H57Cl2FN8O6/c1-32-47(63)56-42(30-66-6)49(65)59(5)50(26-33-11-15-36(51)16-12-33)19-9-21-60(31-50)48(64)35(22-38-10-7-8-20-54-38)23-46(62)61(32)28-40-41(53)24-37(52)25-44(40)67-39-17-13-34(14-18-39)43-27-55-45(58(43)4)29-57(2)3/h7-8,10-18,20,24-25,27,32,35,42H,9,19,21-23,26,28-31H2,1-6H3,(H,56,63)/t32-,35+,42-,50+/m0/s1
• InChIKey: JHLVRHFGIXGPOM-HPIMKNPXSA-N
• XLogP: 6.96
• TPSA: 142.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.96
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-10-(methoxymethyl)-7,12-dimethyl-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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583825) 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]-10-(methoxymethyl)-7,12-dimethyl-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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-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](Cc2ccccn2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.

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]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is JHLVRHFGIXGPOM-HPIMKNPXSA-N. The full InChI is InChI=1S/C50H57Cl2FN8O6/c1-32-47(63)56-42(30-66-6)49(65)59(5)50(26-33-11-15-36(51)16-12-33)19-9-21-60(31-50)48(64)35(22-38-10-7-8-20-54-38)23-46(62)61(32)28-40-41(53)24-37(52)25-44(40)67-39-17-13-34(14-18-39)43-27-55-45(58(43)4)29-57(2)3/h7-8,10-18,20,24-25,27,32,35,42H,9,19,21-23,26,28-31H2,1-6H3,(H,56,63)/t32-,35+,42-,50+/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]-10-(methoxymethyl)-7,12-dimethyl-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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 955.96 g/mol, XLogP of 6.96, 13 rotatable bonds, 1 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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).