4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C163H138Br3Cl7N26O15 — CID 162216820

About 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 162216820) has the molecular formula C163H138Br3Cl7N26O15 and a molecular weight of 3188.95 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 162216820
• Molecular Formula: C163H138Br3Cl7N26O15
• Molecular Weight: 3188.95 g/mol
• Exact Mass: 3180.62
• IUPAC Name: 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(C#N)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
• InChI: InChI=1S/2C33H29BrClN5O3.C33H29Cl2N5O3.C32H24BrClN6O3.C32H27Cl2N5O3/c3*1-20-3-5-21(6-4-20)7-8-24-18-37-40-29-19-38(32(42)23-11-14-27(34)28(35)17-23)16-15-26(29)33(43)39(31(24)40)25-12-9-22(10-13-25)30(41)36-2;1-36-29(41)21-6-9-24(10-7-21)39-30-23(14-19-2-4-20(16-35)5-3-19)17-37-40(30)28-18-38(13-12-25(28)32(39)43)31(42)22-8-11-26(33)27(34)15-22;1-35-29(40)21-9-12-24(13-10-21)38-30-23(8-7-20-5-3-2-4-6-20)18-36-39(30)28-19-37(16-15-25(28)32(38)42)31(41)22-11-14-26(33)27(34)17-22/h3*3-6,9-14,17-18H,7-8,15-16,19H2,1-2H3,(H,36,41);2-11,15,17H,12-14,18H2,1H3,(H,36,41);2-6,9-14,17-18H,7-8,15-16,19H2,1H3,(H,35,40)
• InChIKey: ZTORVBGUIVJDNM-UHFFFAOYSA-N
• XLogP: 26.61
• TPSA: 467.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3188.95
LogP ≤ 5	26.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 162216820) is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The canonical SMILES for 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(C#N)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.

What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The InChIKey is ZTORVBGUIVJDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H29BrClN5O3.C33H29Cl2N5O3.C32H24BrClN6O3.C32H27Cl2N5O3/c3*1-20-3-5-21(6-4-20)7-8-24-18-37-40-29-19-38(32(42)23-11-14-27(34)28(35)17-23)16-15-26(29)33(43)39(31(24)40)25-12-9-22(10-13-25)30(41)36-2;1-36-29(41)21-6-9-24(10-7-21)39-30-23(14-19-2-4-20(16-35)5-3-19)17-37-40(30)28-18-38(13-12-25(28)32(39)43)31(42)22-8-11-26(33)27(34)15-22;1-35-29(40)21-9-12-24(13-10-21)38-30-23(8-7-20-5-3-2-4-6-20)18-36-39(30)28-19-37(16-15-25(28)32(38)42)31(41)22-11-14-26(33)27(34)17-22/h3*3-6,9-14,17-18H,7-8,15-16,19H2,1-2H3,(H,36,41);2-11,15,17H,12-14,18H2,1H3,(H,36,41);2-6,9-14,17-18H,7-8,15-16,19H2,1H3,(H,35,40).

What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 3188.95 g/mol, XLogP of 26.61, 29 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyanophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-[12-(3,4-dichlorobenzoyl)-5-[2-(4-methylphenyl)ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 162216820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).