4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C87H90Br2N18O5S3Si2 — CID 158798043

About 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 158798043) has the molecular formula C87H90Br2N18O5S3Si2 and a molecular weight of 1779.98 g/mol. Its IUPAC name is 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 158798043
• Molecular Formula: C87H90Br2N18O5S3Si2
• Molecular Weight: 1779.98 g/mol
• Exact Mass: 1776.44
• IUPAC Name: 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: BrCCBr.Cn1c2nc(C3(c4ccccc4)CC3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(C3(c4ccccc4)CC3)sc2c2cnn(Cc3cccc4c3cnn4COCC[Si](C)(C)C)c(=O)c21.Cn1c2nc(Cc3ccccc3)sc2c2cnn(Cc3cccc4c3cnn4COCC[Si](C)(C)C)c(=O)c21
• InChI: InChI=1S/C31H34N6O2SSi.C29H32N6O2SSi.C25H20N6OS.C2H4Br2/c1-35-26-24(27-28(35)34-30(40-27)31(13-14-31)22-10-6-5-7-11-22)18-32-36(29(26)38)19-21-9-8-12-25-23(21)17-33-37(25)20-39-15-16-41(2,3)4;1-33-26-23(27-28(33)32-25(38-27)15-20-9-6-5-7-10-20)17-30-34(29(26)36)18-21-11-8-12-24-22(21)16-31-35(24)19-37-13-14-39(2,3)4;1-30-20-18(13-27-31(23(20)32)14-15-6-5-9-19-17(15)12-26-29-19)21-22(30)28-24(33-21)25(10-11-25)16-7-3-2-4-8-16;3-1-2-4/h5-12,17-18H,13-16,19-20H2,1-4H3;5-12,16-17H,13-15,18-19H2,1-4H3;2-9,12-13H,10-11,14H2,1H3,(H,26,29);1-2H2
• InChIKey: ITCNNKTZLZOXIR-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 240.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.98
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 158798043) is 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is BrCCBr.Cn1c2nc(C3(c4ccccc4)CC3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(C3(c4ccccc4)CC3)sc2c2cnn(Cc3cccc4c3cnn4COCC[Si](C)(C)C)c(=O)c21.Cn1c2nc(Cc3ccccc3)sc2c2cnn(Cc3cccc4c3cnn4COCC[Si](C)(C)C)c(=O)c21.

What is the InChIKey of 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is ITCNNKTZLZOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2SSi.C29H32N6O2SSi.C25H20N6OS.C2H4Br2/c1-35-26-24(27-28(35)34-30(40-27)31(13-14-31)22-10-6-5-7-11-22)18-32-36(29(26)38)19-21-9-8-12-25-23(21)17-33-37(25)20-39-15-16-41(2,3)4;1-33-26-23(27-28(33)32-25(38-27)15-20-9-6-5-7-10-20)17-30-34(29(26)36)18-21-11-8-12-24-22(21)16-31-35(24)19-37-13-14-39(2,3)4;1-30-20-18(13-27-31(23(20)32)14-15-6-5-9-19-17(15)12-26-29-19)21-22(30)28-24(33-21)25(10-11-25)16-7-3-2-4-8-16;3-1-2-4/h5-12,17-18H,13-16,19-20H2,1-4H3;5-12,16-17H,13-15,18-19H2,1-4H3;2-9,12-13H,10-11,14H2,1H3,(H,26,29);1-2H2.

What are the key properties of 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 1779.98 g/mol, XLogP of 17.91, 23 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 158798043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).