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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid

C149H149B2Br4Cl3N22O21 — CID 159424881

About 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid

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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid (PubChem CID 159424881) has the molecular formula C149H149B2Br4Cl3N22O21 and a molecular weight of 3031.56 g/mol. Its IUPAC name is 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid
• PubChem CID: 159424881
• Molecular Formula: C149H149B2Br4Cl3N22O21
• Molecular Weight: 3031.56 g/mol
• Exact Mass: 3024.73
• IUPAC Name: 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid
• SMILES: CC1(C)OB(Cc2ccccc2)OC1(C)C.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(Cn2c(=O)c3c(n4ncc(Br)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.COc1ccc(Cn2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.O=C(O)c1ccc(Br)c(Cl)c1.O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)C1.O=c1[nH]c2c(Cc3ccccc3)cnn2c2c1CCNC2
• InChI: InChI=1S/C31H25BrClN5O3.C29H32N4O4.C23H18BrClN4O2.C22H25BrN4O4.C16H16N4O.C13H19BO2.C8H10BNO3.C7H4BrClO2/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;1-29(2,3)37-28(35)31-15-14-24-25(19-31)33-26(22(17-30-33)16-20-8-6-5-7-9-20)32(27(24)34)18-21-10-12-23(36-4)13-11-21;24-18-7-6-15(11-19(18)25)23(31)28-9-8-17-20(13-28)29-21(27-22(17)30)16(12-26-29)10-14-4-2-1-3-5-14;1-22(2,3)31-21(29)25-10-9-16-18(13-25)27-19(17(23)11-24-27)26(20(16)28)12-14-5-7-15(30-4)8-6-14;21-16-13-6-7-17-10-14(13)20-15(19-16)12(9-18-20)8-11-4-2-1-3-5-11;1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11;1-10-8(11)6-2-4-7(5-3-6)9(12)13;8-5-2-1-4(7(10)11)3-6(5)9/h2-12,16-17H,13-15,18H2,1H3,(H,34,39);5-13,17H,14-16,18-19H2,1-4H3;1-7,11-12H,8-10,13H2,(H,27,30);5-8,11H,9-10,12-13H2,1-4H3;1-5,9,17H,6-8,10H2,(H,19,21);5-9H,10H2,1-4H3;2-5,12-13H,1H3,(H,10,11);1-3H,(H,10,11)
• InChIKey: LQFMLYWYECXMPP-UHFFFAOYSA-N
• XLogP: 22.97
• TPSA: 502.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3031.56
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid?

The IUPAC name of 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid (CID 159424881) is 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid.

What is the SMILES notation for 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid?

The canonical SMILES for 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid is CC1(C)OB(Cc2ccccc2)OC1(C)C.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(B(O)O)cc1.COc1ccc(Cn2c(=O)c3c(n4ncc(Br)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.COc1ccc(Cn2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.O=C(O)c1ccc(Br)c(Cl)c1.O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)C1.O=c1[nH]c2c(Cc3ccccc3)cnn2c2c1CCNC2.

What is the InChIKey of 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid?

The InChIKey is LQFMLYWYECXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrClN5O3.C29H32N4O4.C23H18BrClN4O2.C22H25BrN4O4.C16H16N4O.C13H19BO2.C8H10BNO3.C7H4BrClO2/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;1-29(2,3)37-28(35)31-15-14-24-25(19-31)33-26(22(17-30-33)16-20-8-6-5-7-9-20)32(27(24)34)18-21-10-12-23(36-4)13-11-21;24-18-7-6-15(11-19(18)25)23(31)28-9-8-17-20(13-28)29-21(27-22(17)30)16(12-26-29)10-14-4-2-1-3-5-14;1-22(2,3)31-21(29)25-10-9-16-18(13-25)27-19(17(23)11-24-27)26(20(16)28)12-14-5-7-15(30-4)8-6-14;21-16-13-6-7-17-10-14(13)20-15(19-16)12(9-18-20)8-11-4-2-1-3-5-11;1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11;1-10-8(11)6-2-4-7(5-3-6)9(12)13;8-5-2-1-4(7(10)11)3-6(5)9/h2-12,16-17H,13-15,18H2,1H3,(H,34,39);5-13,17H,14-16,18-19H2,1-4H3;1-7,11-12H,8-10,13H2,(H,27,30);5-8,11H,9-10,12-13H2,1-4H3;1-5,9,17H,6-8,10H2,(H,19,21);5-9H,10H2,1-4H3;2-5,12-13H,1H3,(H,10,11);1-3H,(H,10,11).

What are the key properties of 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid?

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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid has a molecular weight of 3031.56 g/mol, XLogP of 22.97, 23 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;tert-butyl 5-benzyl-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 159424881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).