11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine

C46H33BClF2N13O2 — CID 159488660

About 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine

11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine (PubChem CID 159488660) has the molecular formula C46H33BClF2N13O2 and a molecular weight of 884.12 g/mol. Its IUPAC name is 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine
• PubChem CID: 159488660
• Molecular Formula: C46H33BClF2N13O2
• Molecular Weight: 884.12 g/mol
• Exact Mass: 883.26
• IUPAC Name: 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine
• SMILES: CNc1ccc(-c2ccc3c(n2)[nH]c2cnccc23)cn1.Clc1ccc2c(n1)[nH]c1cnccc12.Fc1ccc(-c2ccc3c(n2)[nH]c2cnccc23)cn1.OB(O)c1ccc(F)nc1
• InChI: InChI=1S/C16H13N5.C15H9FN4.C10H6ClN3.C5H5BFNO2/c1-17-15-5-2-10(8-19-15)13-4-3-12-11-6-7-18-9-14(11)21-16(12)20-13;16-14-4-1-9(7-18-14)12-3-2-11-10-5-6-17-8-13(10)20-15(11)19-12;11-9-2-1-7-6-3-4-12-5-8(6)13-10(7)14-9;7-5-2-1-4(3-8-5)6(9)10/h2-9H,1H3,(H,17,19)(H,20,21);1-8H,(H,19,20);1-5H,(H,13,14);1-3,9-10H
• InChIKey: LXXFCIZQVMIBAD-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 215.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	884.12
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?

The IUPAC name of 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine (CID 159488660) is 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine.

What is the SMILES notation for 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?

The canonical SMILES for 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine is CNc1ccc(-c2ccc3c(n2)[nH]c2cnccc23)cn1.Clc1ccc2c(n1)[nH]c1cnccc12.Fc1ccc(-c2ccc3c(n2)[nH]c2cnccc23)cn1.OB(O)c1ccc(F)nc1.

What is the InChIKey of 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?

The InChIKey is LXXFCIZQVMIBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5.C15H9FN4.C10H6ClN3.C5H5BFNO2/c1-17-15-5-2-10(8-19-15)13-4-3-12-11-6-7-18-9-14(11)21-16(12)20-13;16-14-4-1-9(7-18-14)12-3-2-11-10-5-6-17-8-13(10)20-15(11)19-12;11-9-2-1-7-6-3-4-12-5-8(6)13-10(7)14-9;7-5-2-1-4(3-8-5)6(9)10/h2-9H,1H3,(H,17,19)(H,20,21);1-8H,(H,19,20);1-5H,(H,13,14);1-3,9-10H.

What are the key properties of 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine?

11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine has a molecular weight of 884.12 g/mol, XLogP of 8.19, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(6-fluoro-3-pyridinyl)boronic acid;11-(6-fluoro-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-methyl-5-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine is sourced from PubChem (CID 159488660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).