5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C182H145Br5Cl7N25O19S — CID 159941814

IUPAC5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(CC(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(CS(=O)(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1cccc(-n2c(=O)c3c(n4ncc(CCc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)c1.Cc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C31H25BrClN5O3.C31H24BrClN4O4.C31H26BrClN4O3.C30H24BrClN4O5S.C30H24BrClN4O2.C29H22Cl2N4O2/c1-34-28(39)20-7-10-23(11-8-20)37-29-22(15-19-5-3-2-4-6-19)17-35-38(29)27-18-36(14-13-24(27)31(37)41)30(40)21-9-12-25(32)26(33)16-21;1-41-23-10-8-22(9-11-23)36-29-21(16-28(38)19-5-3-2-4-6-19)17-34-37(29)27-18-35(14-13-24(27)31(36)40)30(39)20-7-12-25(32)26(33)15-20;1-40-24-9-5-8-23(17-24)36-29-22(11-10-20-6-3-2-4-7-20)18-34-37(29)28-19-35(15-14-25(28)31(36)39)30(38)21-12-13-26(32)27(33)16-21;1-41-22-10-8-21(9-11-22)35-28-20(18-42(39,40)23-5-3-2-4-6-23)16-33-36(28)27-17-34(14-13-24(27)30(35)38)29(37)19-7-12-25(31)26(32)15-19;1-19-7-10-23(11-8-19)35-28-22(15-20-5-3-2-4-6-20)17-33-36(28)27-18-34(14-13-24(27)30(35)38)29(37)21-9-12-25(31)26(32)16-21;30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19/h2-12,16-17H,13-15,18H2,1H3,(H,34,39);2-12,15,17H,13-14,16,18H2,1H3;2-9,12-13,16-18H,10-11,14-15,19H2,1H3;2-12,15-16H,13-14,17-18H2,1H3;2-12,16-17H,13-15,18H2,1H3;1-12,16-17H,13-15,18H2
InChIKeyOAYZNSCXPCFWFV-UHFFFAOYSA-N
MW3666.08 g/mol
LogP33.14
Rot. Bonds31

About 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 159941814) has the molecular formula C182H145Br5Cl7N25O19S and a molecular weight of 3666.08 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID159941814
Molecular FormulaC182H145Br5Cl7N25O19S
Molecular Weight3666.08 g/mol
Exact Mass3655.46
IUPAC Name5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(CC(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(CS(=O)(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1cccc(-n2c(=O)c3c(n4ncc(CCc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)c1.Cc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C31H25BrClN5O3.C31H24BrClN4O4.C31H26BrClN4O3.C30H24BrClN4O5S.C30H24BrClN4O2.C29H22Cl2N4O2/c1-34-28(39)20-7-10-23(11-8-20)37-29-22(15-19-5-3-2-4-6-19)17-35-38(29)27-18-36(14-13-24(27)31(37)41)30(40)21-9-12-25(32)26(33)16-21;1-41-23-10-8-22(9-11-23)36-29-21(16-28(38)19-5-3-2-4-6-19)17-34-37(29)27-18-35(14-13-24(27)31(36)40)30(39)20-7-12-25(32)26(33)15-20;1-40-24-9-5-8-23(17-24)36-29-22(11-10-20-6-3-2-4-7-20)18-34-37(29)28-19-35(15-14-25(28)31(36)39)30(38)21-12-13-26(32)27(33)16-21;1-41-22-10-8-21(9-11-22)35-28-20(18-42(39,40)23-5-3-2-4-6-23)16-33-36(28)27-17-34(14-13-24(27)30(35)38)29(37)19-7-12-25(31)26(32)15-19;1-19-7-10-23(11-8-19)35-28-22(15-20-5-3-2-4-6-20)17-33-36(28)27-18-34(14-13-24(27)30(35)38)29(37)21-9-12-25(31)26(32)16-21;30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19/h2-12,16-17H,13-15,18H2,1H3,(H,34,39);2-12,15,17H,13-14,16,18H2,1H3;2-9,12-13,16-18H,10-11,14-15,19H2,1H3;2-12,15-16H,13-14,17-18H2,1H3;2-12,16-17H,13-15,18H2,1H3;1-12,16-17H,13-15,18H2
InChIKeyOAYZNSCXPCFWFV-UHFFFAOYSA-N
XLogP33.14
TPSA465.66 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003666.08
LogP ≤ 533.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Analyze 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 159941814) is 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(CC(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(CS(=O)(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1cccc(-n2c(=O)c3c(n4ncc(CCc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)c1.Cc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is OAYZNSCXPCFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrClN5O3.C31H24BrClN4O4.C31H26BrClN4O3.C30H24BrClN4O5S.C30H24BrClN4O2.C29H22Cl2N4O2/c1-34-28(39)20-7-10-23(11-8-20)37-29-22(15-19-5-3-2-4-6-19)17-35-38(29)27-18-36(14-13-24(27)31(37)41)30(40)21-9-12-25(32)26(33)16-21;1-41-23-10-8-22(9-11-23)36-29-21(16-28(38)19-5-3-2-4-6-19)17-34-37(29)27-18-35(14-13-24(27)31(36)40)30(39)20-7-12-25(32)26(33)15-20;1-40-24-9-5-8-23(17-24)36-29-22(11-10-20-6-3-2-4-7-20)18-34-37(29)28-19-35(15-14-25(28)31(36)39)30(38)21-12-13-26(32)27(33)16-21;1-41-22-10-8-21(9-11-22)35-28-20(18-42(39,40)23-5-3-2-4-6-23)16-33-36(28)27-17-34(14-13-24(27)30(35)38)29(37)19-7-12-25(31)26(32)15-19;1-19-7-10-23(11-8-19)35-28-22(15-20-5-3-2-4-6-20)17-33-36(28)27-18-34(14-13-24(27)30(35)38)29(37)21-9-12-25(31)26(32)16-21;30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19/h2-12,16-17H,13-15,18H2,1H3,(H,34,39);2-12,15,17H,13-14,16,18H2,1H3;2-9,12-13,16-18H,10-11,14-15,19H2,1H3;2-12,15-16H,13-14,17-18H2,1H3;2-12,16-17H,13-15,18H2,1H3;1-12,16-17H,13-15,18H2.
What are the key properties of 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 3666.08 g/mol, XLogP of 33.14, 31 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methylphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;5-benzyl-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-phenacyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-(3-methoxyphenyl)-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 159941814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).