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

C80H63N27O7S5 — CID 167673474

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

4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 167673474) has the molecular formula C80H63N27O7S5 and a molecular weight of 1674.90 g/mol. Its IUPAC name is 4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-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-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 167673474
• Molecular Formula: C80H63N27O7S5
• Molecular Weight: 1674.90 g/mol
• Exact Mass: 1673.40
• IUPAC Name: 4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: Cn1c2nc(Cc3ccccc3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(Cc3cn[nH]c3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(Cc3cnoc3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(S(C)(=O)=O)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21
• InChI: InChI=1S/C23H18N6OS.C20H16N8OS.C20H15N7O2S.C17H14N6O3S2/c1-28-20-17(21-22(28)26-19(31-21)10-14-6-3-2-4-7-14)12-25-29(23(20)30)13-15-8-5-9-18-16(15)11-24-27-18;1-27-17-14(18-19(27)25-16(30-18)5-11-6-21-22-7-11)9-24-28(20(17)29)10-12-3-2-4-15-13(12)8-23-26-15;1-26-17-14(18-19(26)24-16(30-18)5-11-6-23-29-10-11)8-22-27(20(17)28)9-12-3-2-4-15-13(12)7-21-25-15;1-22-13-11(14-15(22)20-17(27-14)28(2,25)26)7-19-23(16(13)24)8-9-4-3-5-12-10(9)6-18-21-12/h2-9,11-12H,10,13H2,1H3,(H,24,27);2-4,6-9H,5,10H2,1H3,(H,21,22)(H,23,26);2-4,6-8,10H,5,9H2,1H3,(H,21,25);3-7H,8H2,1-2H3,(H,18,21)
• InChIKey: ULVVTUYUIPZAPY-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 414.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.90
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-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-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 167673474) is 4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-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-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-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-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(Cc3ccccc3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(Cc3cn[nH]c3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(Cc3cnoc3)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.Cn1c2nc(S(C)(=O)=O)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21.

What is the InChIKey of 4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-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 ULVVTUYUIPZAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS.C20H16N8OS.C20H15N7O2S.C17H14N6O3S2/c1-28-20-17(21-22(28)26-19(31-21)10-14-6-3-2-4-7-14)12-25-29(23(20)30)13-15-8-5-9-18-16(15)11-24-27-18;1-27-17-14(18-19(27)25-16(30-18)5-11-6-21-22-7-11)9-24-28(20(17)29)10-12-3-2-4-15-13(12)8-23-26-15;1-26-17-14(18-19(26)24-16(30-18)5-11-6-23-29-10-11)8-22-27(20(17)28)9-12-3-2-4-15-13(12)7-21-25-15;1-22-13-11(14-15(22)20-17(27-14)28(2,25)26)7-19-23(16(13)24)8-9-4-3-5-12-10(9)6-18-21-12/h2-9,11-12H,10,13H2,1H3,(H,24,27);2-4,6-9H,5,10H2,1H3,(H,21,22)(H,23,26);2-4,6-8,10H,5,9H2,1H3,(H,21,25);3-7H,8H2,1-2H3,(H,18,21).

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

4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-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 1674.90 g/mol, XLogP of 10.96, 15 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-10-(1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-methylsulfonyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1,2-oxazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-4-ylmethyl)-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 167673474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).