5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one)

C161H127Br5Cl5N31O10S — CID 165065159

About 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-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-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one) (PubChem CID 165065159) has the molecular formula C161H127Br5Cl5N31O10S and a molecular weight of 3264.85 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one).

Molecular Properties

• Compound Name: 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one)
• PubChem CID: 165065159
• Molecular Formula: C161H127Br5Cl5N31O10S
• Molecular Weight: 3264.85 g/mol
• Exact Mass: 3255.45
• IUPAC Name: 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one)
• SMILES: C/N=C1\CNc2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccc21.CNc1csc2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccc12.Cc1cnn(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)cc2)c1.Cn1cnnc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.Cn1cnnc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
• InChI: InChI=1S/C33H26BrClN6O2.2C32H25BrClN7O2.C32H26BrClN6O2.C32H25BrClN5O2S/c1-21-17-36-39(19-21)25-8-10-26(11-9-25)40-31-24(15-22-5-3-2-4-6-22)18-37-41(31)30-20-38(14-13-27(30)33(40)43)32(42)23-7-12-28(34)29(35)16-23;2*1-38-19-35-37-29(38)21-7-10-24(11-8-21)40-30-23(15-20-5-3-2-4-6-20)17-36-41(30)28-18-39(14-13-25(28)32(40)43)31(42)22-9-12-26(33)27(34)16-22;1-35-28-17-36-27-15-22(8-9-23(27)28)39-30-21(13-19-5-3-2-4-6-19)16-37-40(30)29-18-38(12-11-24(29)32(39)42)31(41)20-7-10-25(33)26(34)14-20;1-35-27-18-42-29-15-22(8-9-23(27)29)38-30-21(13-19-5-3-2-4-6-19)16-36-39(30)28-17-37(12-11-24(28)32(38)41)31(40)20-7-10-25(33)26(34)14-20/h2-12,16-19H,13-15,20H2,1H3;2*2-12,16-17,19H,13-15,18H2,1H3;2-10,14-16,36H,11-13,17-18H2,1H3;2-10,14-16,18,35H,11-13,17H2,1H3/b;;;35-28+
• InChIKey: FHAWNJGDXHXCLD-ORRYYFHGSA-N
• XLogP: 29.64
• TPSA: 413.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3264.85
LogP ≤ 5	29.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one)?

The IUPAC name of 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one) (CID 165065159) is 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-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-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one)?

The canonical SMILES for 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one) is C/N=C1\CNc2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccc21.CNc1csc2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)ccc12.Cc1cnn(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)cc2)c1.Cn1cnnc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.Cn1cnnc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.

What is the InChIKey of 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one)?

The InChIKey is FHAWNJGDXHXCLD-ORRYYFHGSA-N. The full InChI is InChI=1S/C33H26BrClN6O2.2C32H25BrClN7O2.C32H26BrClN6O2.C32H25BrClN5O2S/c1-21-17-36-39(19-21)25-8-10-26(11-9-25)40-31-24(15-22-5-3-2-4-6-22)18-37-41(31)30-20-38(14-13-27(30)33(40)43)32(42)23-7-12-28(34)29(35)16-23;2*1-38-19-35-37-29(38)21-7-10-24(11-8-21)40-30-23(15-20-5-3-2-4-6-20)17-36-41(30)28-18-39(14-13-25(28)32(40)43)31(42)22-9-12-26(33)27(34)16-22;1-35-28-17-36-27-15-22(8-9-23(27)28)39-30-21(13-19-5-3-2-4-6-19)16-37-40(30)29-18-38(12-11-24(29)32(39)42)31(41)20-7-10-25(33)26(34)14-20;1-35-27-18-42-29-15-22(8-9-23(27)29)38-30-21(13-19-5-3-2-4-6-19)16-36-39(30)28-17-37(12-11-24(28)32(38)41)31(40)20-7-10-25(33)26(34)14-20/h2-12,16-19H,13-15,20H2,1H3;2*2-12,16-17,19H,13-15,18H2,1H3;2-10,14-16,36H,11-13,17-18H2,1H3;2-10,14-16,18,35H,11-13,17H2,1H3/b;;;35-28+;.

What are the key properties of 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-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-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one) has a molecular weight of 3264.85 g/mol, XLogP of 29.64, 24 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1-benzothiophen-6-yl]-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-(3-methylimino-1,2-dihydroindol-6-yl)-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-(4-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;bis(5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one) is sourced from PubChem (CID 165065159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).