13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene

C67H65F3N12 — CID 165015803

About 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene

13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene (PubChem CID 165015803) has the molecular formula C67H65F3N12 and a molecular weight of 1095.34 g/mol. Its IUPAC name is 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene.

Molecular Properties

• Compound Name: 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene
• PubChem CID: 165015803
• Molecular Formula: C67H65F3N12
• Molecular Weight: 1095.34 g/mol
• Exact Mass: 1094.54
• IUPAC Name: 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene
• SMILES: CC(C)N1c2c(ncc3ccccc23)N2c3ccccc3CC21.CN1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC12.CN1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12
• InChI: InChI=1S/C20H19N3.C18H21N3.C15H12F3N3.C14H13N3/c1-13(2)22-18-11-14-7-4-6-10-17(14)23(18)20-19(22)16-9-5-3-8-15(16)12-21-20;1-18(2,3)13-7-8-14-12(10-13)11-16-20(4)15-6-5-9-19-17(15)21(14)16;1-20-12-7-10(15(16,17)18)8-19-14(12)21-11-5-3-2-4-9(11)6-13(20)21;1-16-12-7-4-8-15-14(12)17-11-6-3-2-5-10(11)9-13(16)17/h3-10,12-13,18H,11H2,1-2H3;5-10,16H,11H2,1-4H3;2-5,7-8,13H,6H2,1H3;2-8,13H,9H2,1H3
• InChIKey: KJXYGQQBWONBGH-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 77.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.34
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene?

The IUPAC name of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene (CID 165015803) is 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene.

What is the SMILES notation for 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene?

The canonical SMILES for 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene is CC(C)N1c2c(ncc3ccccc23)N2c3ccccc3CC21.CN1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC12.CN1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12.

What is the InChIKey of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene?

The InChIKey is KJXYGQQBWONBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3.C18H21N3.C15H12F3N3.C14H13N3/c1-13(2)22-18-11-14-7-4-6-10-17(14)23(18)20-19(22)16-9-5-3-8-15(16)12-21-20;1-18(2,3)13-7-8-14-12(10-13)11-16-20(4)15-6-5-9-19-17(15)21(14)16;1-20-12-7-10(15(16,17)18)8-19-14(12)21-11-5-3-2-4-9(11)6-13(20)21;1-16-12-7-4-8-15-14(12)17-11-6-3-2-5-10(11)9-13(16)17/h3-10,12-13,18H,11H2,1-2H3;5-10,16H,11H2,1-4H3;2-5,7-8,13H,6H2,1H3;2-8,13H,9H2,1H3.

What are the key properties of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene?

13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene has a molecular weight of 1095.34 g/mol, XLogP of 14.45, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene is sourced from PubChem (CID 165015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).