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

C49H55Cl2FN8O6 — CID 146583949

IUPAC(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-(hydroxymethyl)-7,12-dimethyl-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](CO)C(=O)N(C)[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccn2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
InChIInChI=1S/C49H55Cl2FN8O6/c1-31-46(63)55-41(29-61)48(65)58(5)49(25-32-10-14-35(50)15-11-32)18-8-20-59(30-49)47(64)34(21-37-9-6-7-19-53-37)22-45(62)60(31)27-39-40(52)23-36(51)24-43(39)66-38-16-12-33(13-17-38)42-26-54-44(57(42)4)28-56(2)3/h6-7,9-17,19,23-24,26,31,34,41,61H,8,18,20-22,25,27-30H2,1-5H3,(H,55,63)/t31-,34+,41-,49+/m0/s1
InChIKeyTVBLVZLQUHZNHM-HIZSGPPJSA-N
MW941.93 g/mol
LogP6.30
Rot. Bonds12

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-(hydroxymethyl)-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-(hydroxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583949) has the molecular formula C49H55Cl2FN8O6 and a molecular weight of 941.93 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-(hydroxymethyl)-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-(hydroxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
PubChem CID146583949
Molecular FormulaC49H55Cl2FN8O6
Molecular Weight941.93 g/mol
Exact Mass940.36
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-(hydroxymethyl)-7,12-dimethyl-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](CO)C(=O)N(C)[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccn2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
InChIInChI=1S/C49H55Cl2FN8O6/c1-31-46(63)55-41(29-61)48(65)58(5)49(25-32-10-14-35(50)15-11-32)18-8-20-59(30-49)47(64)34(21-37-9-6-7-19-53-37)22-45(62)60(31)27-39-40(52)23-36(51)24-43(39)66-38-16-12-33(13-17-38)42-26-54-44(57(42)4)28-56(2)3/h6-7,9-17,19,23-24,26,31,34,41,61H,8,18,20-22,25,27-30H2,1-5H3,(H,55,63)/t31-,34+,41-,49+/m0/s1
InChIKeyTVBLVZLQUHZNHM-HIZSGPPJSA-N
XLogP6.30
TPSA153.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.93
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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-(hydroxymethyl)-7,12-dimethyl-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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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-(hydroxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583949) 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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-7,12-dimethyl-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](CO)C(=O)N(C)[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccccn2)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]-10-(hydroxymethyl)-7,12-dimethyl-3-(pyridin-2-ylmethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The InChIKey is TVBLVZLQUHZNHM-HIZSGPPJSA-N. The full InChI is InChI=1S/C49H55Cl2FN8O6/c1-31-46(63)55-41(29-61)48(65)58(5)49(25-32-10-14-35(50)15-11-32)18-8-20-59(30-49)47(64)34(21-37-9-6-7-19-53-37)22-45(62)60(31)27-39-40(52)23-36(51)24-43(39)66-38-16-12-33(13-17-38)42-26-54-44(57(42)4)28-56(2)3/h6-7,9-17,19,23-24,26,31,34,41,61H,8,18,20-22,25,27-30H2,1-5H3,(H,55,63)/t31-,34+,41-,49+/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-(hydroxymethyl)-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-(hydroxymethyl)-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 941.93 g/mol, XLogP of 6.30, 12 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-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-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 146583949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).