(9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C38H42BClF6N8O2 — CID 157452192

About (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 157452192) has the molecular formula C38H42BClF6N8O2 and a molecular weight of 803.06 g/mol. Its IUPAC name is (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
• PubChem CID: 157452192
• Molecular Formula: C38H42BClF6N8O2
• Molecular Weight: 803.06 g/mol
• Exact Mass: 802.31
• IUPAC Name: (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
• SMILES: CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.Clc1ccc2c(n1)N[C@H]1CCCN2C1.FC(F)(F)c1cncc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1
• InChI: InChI=1S/C16H15F3N4.C12H15BF3NO2.C10H12ClN3/c17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12;1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;11-9-4-3-8-10(13-9)12-7-2-1-5-14(8)6-7/h3-4,6-8,12H,1-2,5,9H2,(H,21,22);5-7H,1-4H3;3-4,7H,1-2,5-6H2,(H,12,13)/t12-;;7-/m0.0/s1
• InChIKey: BSXUXOQYVVEQSJ-AFPHQPJZSA-N
• XLogP: 8.09
• TPSA: 100.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.06
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 157452192) is (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

What is the SMILES notation for (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The canonical SMILES for (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.Clc1ccc2c(n1)N[C@H]1CCCN2C1.FC(F)(F)c1cncc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.

What is the InChIKey of (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The InChIKey is BSXUXOQYVVEQSJ-AFPHQPJZSA-N. The full InChI is InChI=1S/C16H15F3N4.C12H15BF3NO2.C10H12ClN3/c17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12;1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;11-9-4-3-8-10(13-9)12-7-2-1-5-14(8)6-7/h3-4,6-8,12H,1-2,5,9H2,(H,21,22);5-7H,1-4H3;3-4,7H,1-2,5-6H2,(H,12,13)/t12-;;7-/m0.0/s1.

What are the key properties of (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

(9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 803.06 g/mol, XLogP of 8.09, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 157452192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).