12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine

C60H60BF2IN10O4 — CID 158115924

About 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine

12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine (PubChem CID 158115924) has the molecular formula C60H60BF2IN10O4 and a molecular weight of 1160.92 g/mol. Its IUPAC name is 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
• PubChem CID: 158115924
• Molecular Formula: C60H60BF2IN10O4
• Molecular Weight: 1160.92 g/mol
• Exact Mass: 1160.39
• IUPAC Name: 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
• SMILES: CC1(C)OB(c2ccc(OCCN3CCCC3)cc2)OC1(C)C.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(OCCN2CCCC2)cc1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
• InChI: InChI=1S/C27H24FN5O.C18H28BNO3.C15H8FIN4/c28-22-16-31-27-26(21-14-23(30-17-24(21)32-27)19-4-3-9-29-15-19)25(22)18-5-7-20(8-6-18)34-13-12-33-10-1-2-11-33;1-17(2)18(3,4)23-19(22-17)15-7-9-16(10-8-15)21-14-13-20-11-5-6-12-20;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8/h3-9,14-17H,1-2,10-13H2,(H,31,32);7-10H,5-6,11-14H2,1-4H3;1-7H,(H,20,21)
• InChIKey: FQZPJGWIDWTGMK-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 152.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.92
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?

The IUPAC name of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine (CID 158115924) is 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine.

What is the SMILES notation for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?

The canonical SMILES for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine is CC1(C)OB(c2ccc(OCCN3CCCC3)cc2)OC1(C)C.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(OCCN2CCCC2)cc1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.

What is the InChIKey of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?

The InChIKey is FQZPJGWIDWTGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O.C18H28BNO3.C15H8FIN4/c28-22-16-31-27-26(21-14-23(30-17-24(21)32-27)19-4-3-9-29-15-19)25(22)18-5-7-20(8-6-18)34-13-12-33-10-1-2-11-33;1-17(2)18(3,4)23-19(22-17)15-7-9-16(10-8-15)21-14-13-20-11-5-6-12-20;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8/h3-9,14-17H,1-2,10-13H2,(H,31,32);7-10H,5-6,11-14H2,1-4H3;1-7H,(H,20,21).

What are the key properties of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?

12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine has a molecular weight of 1160.92 g/mol, XLogP of 11.83, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 158115924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).