4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide

C174H197BBr4F6N30O23 — CID 165062811

About 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide

4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide (PubChem CID 165062811) has the molecular formula C174H197BBr4F6N30O23 and a molecular weight of 3521.09 g/mol. Its IUPAC name is 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide
• PubChem CID: 165062811
• Molecular Formula: C174H197BBr4F6N30O23
• Molecular Weight: 3521.09 g/mol
• Exact Mass: 3515.19
• IUPAC Name: 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide
• SMILES: CC(C)Cc1cnn2c3c(c(=O)[nH]c12)CC(C)N(C(=O)OC(C)(C)C)C3.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)OC(C)(C)C)C(C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)C(C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CNC(C)C3)cc1.CNC(=O)c1ccc(B(O)O)cc1.Cc1cc(C(=O)O)ccc1Br
• InChI: InChI=1S/2C30H29BrF3N5O3.C30H32BrN5O3.C27H35N5O4.C22H27N5O2.C19H28N4O3.C8H10BNO3.C8H7BrO2/c2*1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4;1-17(2)12-22-15-33-36-26-16-34(29(38)21-8-11-25(31)18(3)13-21)19(4)14-24(26)30(39)35(28(22)36)23-9-6-20(7-10-23)27(37)32-5;1-16(2)12-19-14-29-32-22-15-30(26(35)36-27(4,5)6)17(3)13-21(22)25(34)31(24(19)32)20-10-8-18(9-11-20)23(33)28-7;1-13(2)9-16-11-25-27-19-12-24-14(3)10-18(19)22(29)26(21(16)27)17-7-5-15(6-8-17)20(28)23-4;1-11(2)7-13-9-20-23-15-10-22(18(25)26-19(4,5)6)12(3)8-14(15)17(24)21-16(13)23;1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-5-4-6(8(10)11)2-3-7(5)9/h2*5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40);6-11,13,15,17,19H,12,14,16H2,1-5H3,(H,32,37);8-11,14,16-17H,12-13,15H2,1-7H3,(H,28,33);5-8,11,13-14,24H,9-10,12H2,1-4H3,(H,23,28);9,11-12H,7-8,10H2,1-6H3,(H,21,24);2-5,12-13H,1H3,(H,10,11);2-4H,1H3,(H,10,11)/t2*17-;;;;;;/m10....../s1
• InChIKey: RMCQJLBDYVXDPA-RGGFUCOUSA-N
• XLogP: 25.41
• TPSA: 631.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3521.09
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?

The IUPAC name of 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide (CID 165062811) is 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide.

What is the SMILES notation for 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?

The canonical SMILES for 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide is CC(C)Cc1cnn2c3c(c(=O)[nH]c12)CC(C)N(C(=O)OC(C)(C)C)C3.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)OC(C)(C)C)C(C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)C(C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CNC(C)C3)cc1.CNC(=O)c1ccc(B(O)O)cc1.Cc1cc(C(=O)O)ccc1Br.

What is the InChIKey of 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?

The InChIKey is RMCQJLBDYVXDPA-RGGFUCOUSA-N. The full InChI is InChI=1S/2C30H29BrF3N5O3.C30H32BrN5O3.C27H35N5O4.C22H27N5O2.C19H28N4O3.C8H10BNO3.C8H7BrO2/c2*1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4;1-17(2)12-22-15-33-36-26-16-34(29(38)21-8-11-25(31)18(3)13-21)19(4)14-24(26)30(39)35(28(22)36)23-9-6-20(7-10-23)27(37)32-5;1-16(2)12-19-14-29-32-22-15-30(26(35)36-27(4,5)6)17(3)13-21(22)25(34)31(24(19)32)20-10-8-18(9-11-20)23(33)28-7;1-13(2)9-16-11-25-27-19-12-24-14(3)10-18(19)22(29)26(21(16)27)17-7-5-15(6-8-17)20(28)23-4;1-11(2)7-13-9-20-23-15-10-22(18(25)26-19(4,5)6)12(3)8-14(15)17(24)21-16(13)23;1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-5-4-6(8(10)11)2-3-7(5)9/h2*5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40);6-11,13,15,17,19H,12,14,16H2,1-5H3,(H,32,37);8-11,14,16-17H,12-13,15H2,1-7H3,(H,28,33);5-8,11,13-14,24H,9-10,12H2,1-4H3,(H,23,28);9,11-12H,7-8,10H2,1-6H3,(H,21,24);2-5,12-13H,1H3,(H,10,11);2-4H,1H3,(H,10,11)/t2*17-;;;;;;/m10....../s1.

What are the key properties of 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?

4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide has a molecular weight of 3521.09 g/mol, XLogP of 25.41, 28 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methylbenzoic acid;4-[12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 11-methyl-7-[4-(methylcarbamoyl)phenyl]-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 11-methyl-5-(2-methylpropyl)-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;N-methyl-4-[11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide is sourced from PubChem (CID 165062811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).