5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde

C114H100Br3F6N21O10 — CID 165034055

About 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde

5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 165034055) has the molecular formula C114H100Br3F6N21O10 and a molecular weight of 2277.89 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165034055
• Molecular Formula: C114H100Br3F6N21O10
• Molecular Weight: 2277.89 g/mol
• Exact Mass: 2273.54
• IUPAC Name: 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12.CNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)CC4)ccc12.CNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)ccc12.Cc1cc(C(=O)O)ccc1Br.O=CC(F)(F)F
• InChI: InChI=1S/C40H36BrN7O3.C32H25BrF3N7O2.C32H31N7O2.C8H7BrO2.C2HF3O/c1-25-19-28(11-16-34(25)41)39(49)45-18-17-33-36(24-45)48-38(29(22-43-48)20-26-7-5-4-6-8-26)47(40(33)50)30-12-15-32-35(21-30)46(44-37(32)42-2)23-27-9-13-31(51-3)14-10-27;1-37-28-22-9-8-21(15-26(22)39-40-28)42-29-20(13-18-5-3-2-4-6-18)16-38-43(29)27-17-41(12-11-23(27)31(42)45)30(44)19-7-10-25(33)24(14-19)32(34,35)36;1-33-30-26-13-10-24(17-28(26)37(36-30)20-22-8-11-25(41-2)12-9-22)38-31-23(16-21-6-4-3-5-7-21)18-35-39(31)29-19-34-15-14-27(29)32(38)40;1-5-4-6(8(10)11)2-3-7(5)9;3-2(4,5)1-6/h4-16,19,21-22H,17-18,20,23-24H2,1-3H3,(H,42,44);2-10,14-16H,11-13,17H2,1H3,(H2,37,39,40);3-13,17-18,34H,14-16,19-20H2,1-2H3,(H,33,36);2-4H,1H3,(H,10,11);1H
• InChIKey: NCMJJPPPALODPE-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 343.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2277.89
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde (CID 165034055) is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde is CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12.CNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)CC4)ccc12.CNc1nn(Cc2ccc(OC)cc2)c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)ccc12.Cc1cc(C(=O)O)ccc1Br.O=CC(F)(F)F.

What is the InChIKey of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is NCMJJPPPALODPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BrN7O3.C32H25BrF3N7O2.C32H31N7O2.C8H7BrO2.C2HF3O/c1-25-19-28(11-16-34(25)41)39(49)45-18-17-33-36(24-45)48-38(29(22-43-48)20-26-7-5-4-6-8-26)47(40(33)50)30-12-15-32-35(21-30)46(44-37(32)42-2)23-27-9-13-31(51-3)14-10-27;1-37-28-22-9-8-21(15-26(22)39-40-28)42-29-20(13-18-5-3-2-4-6-18)16-38-43(29)27-17-41(12-11-23(27)31(42)45)30(44)19-7-10-25(33)24(14-19)32(34,35)36;1-33-30-26-13-10-24(17-28(26)37(36-30)20-22-8-11-25(41-2)12-9-22)38-31-23(16-21-6-4-3-5-7-21)18-35-39(31)29-19-34-15-14-27(29)32(38)40;1-5-4-6(8(10)11)2-3-7(5)9;3-2(4,5)1-6/h4-16,19,21-22H,17-18,20,23-24H2,1-3H3,(H,42,44);2-10,14-16H,11-13,17H2,1H3,(H2,37,39,40);3-13,17-18,34H,14-16,19-20H2,1-2H3,(H,33,36);2-4H,1H3,(H,10,11);1H.

What are the key properties of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde?

5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2277.89 g/mol, XLogP of 20.14, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-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-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165034055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).