4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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

C120H125BBr2N22O18 — CID 163940066

About 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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 163940066) has the molecular formula C120H125BBr2N22O18 and a molecular weight of 2334.08 g/mol. Its IUPAC name is 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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: 163940066
• Molecular Formula: C120H125BBr2N22O18
• Molecular Weight: 2334.08 g/mol
• Exact Mass: 2330.80
• IUPAC Name: 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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: CC(C)(C)OC(=O)N1CCc2c(n3ncc(Cc4ccc(C#N)cc4)c3[nH]c2=O)C1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(C#N)cc5)c24)CN(C(=O)OC(C)(C)C)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(Cc5ccc(C#N)cc5)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.N#Cc1ccc(CBr)cc1
• InChI: InChI=1S/C30H30N6O4.C30H31N5O4.C22H25BrN4O4.C22H23N5O3.C8H10BNO3.C8H6BrN/c1-30(2,3)40-29(39)34-14-13-24-25(18-34)36-27(22(17-33-36)15-19-5-7-20(16-31)8-6-19)35(28(24)38)23-11-9-21(10-12-23)26(37)32-4;1-30(2,3)39-29(37)33-14-13-25-26(19-33)35-27(23(17-32-35)15-20-5-7-21(16-31)8-6-20)34(28(25)36)18-22-9-11-24(38-4)12-10-22;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;1-22(2,3)30-21(29)26-9-8-17-18(13-26)27-19(25-20(17)28)16(12-24-27)10-14-4-6-15(11-23)7-5-14;1-10-8(11)6-2-4-7(5-3-6)9(12)13;9-5-7-1-3-8(6-10)4-2-7/h5-12,17H,13-15,18H2,1-4H3,(H,32,37);5-12,17H,13-15,18-19H2,1-4H3;5-8,11H,9-10,12-13H2,1-4H3;4-7,12H,8-10,13H2,1-3H3,(H,25,28);2-5,12-13H,1H3,(H,10,11);1-4H,5H2
• InChIKey: RQFRVTHODJIQCG-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 498.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2334.08
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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 163940066) is 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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 CC(C)(C)OC(=O)N1CCc2c(n3ncc(Cc4ccc(C#N)cc4)c3[nH]c2=O)C1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(C#N)cc5)c24)CN(C(=O)OC(C)(C)C)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(Cc5ccc(C#N)cc5)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.N#Cc1ccc(CBr)cc1.

What is the InChIKey of 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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 RQFRVTHODJIQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4.C30H31N5O4.C22H25BrN4O4.C22H23N5O3.C8H10BNO3.C8H6BrN/c1-30(2,3)40-29(39)34-14-13-24-25(18-34)36-27(22(17-33-36)15-19-5-7-20(16-31)8-6-19)35(28(24)38)23-11-9-21(10-12-23)26(37)32-4;1-30(2,3)39-29(37)33-14-13-25-26(19-33)35-27(23(17-32-35)15-20-5-7-21(16-31)8-6-20)34(28(25)36)18-22-9-11-24(38-4)12-10-22;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;1-22(2,3)30-21(29)26-9-8-17-18(13-26)27-19(25-20(17)28)16(12-24-27)10-14-4-6-15(11-23)7-5-14;1-10-8(11)6-2-4-7(5-3-6)9(12)13;9-5-7-1-3-8(6-10)4-2-7/h5-12,17H,13-15,18H2,1-4H3,(H,32,37);5-12,17H,13-15,18-19H2,1-4H3;5-8,11H,9-10,12-13H2,1-4H3;4-7,12H,8-10,13H2,1-3H3,(H,25,28);2-5,12-13H,1H3,(H,10,11);1-4H,5H2.

What are the key properties of 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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 2334.08 g/mol, XLogP of 15.48, 17 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)benzonitrile;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;tert-butyl 5-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-[(4-cyanophenyl)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 163940066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).