13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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

C42H38BF2IN8O2 — CID 157404880

About 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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

13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 (PubChem CID 157404880) has the molecular formula C42H38BF2IN8O2 and a molecular weight of 862.53 g/mol. Its IUPAC name is 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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.

Molecular Properties

• Compound Name: 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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
• PubChem CID: 157404880
• Molecular Formula: C42H38BF2IN8O2
• Molecular Weight: 862.53 g/mol
• Exact Mass: 862.22
• IUPAC Name: 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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
• SMILES: CC1(C)OB(C2CC2)OC1(C)C.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1C1CC1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
• InChI: InChI=1S/C18H13FN4.C15H8FIN4.C9H17BO2/c19-13-8-22-18-17(16(13)10-3-4-10)12-6-14(21-9-15(12)23-18)11-2-1-5-20-7-11;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;1-8(2)9(3,4)12-10(11-8)7-5-6-7/h1-2,5-10H,3-4H2,(H,22,23);1-7H,(H,20,21);7H,5-6H2,1-4H3
• InChIKey: BNPKHGKXZJVNOD-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.53
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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?

The IUPAC name of 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 (CID 157404880) is 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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.

What is the SMILES notation for 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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?

The canonical SMILES for 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 is CC1(C)OB(C2CC2)OC1(C)C.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1C1CC1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.

What is the InChIKey of 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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?

The InChIKey is BNPKHGKXZJVNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4.C15H8FIN4.C9H17BO2/c19-13-8-22-18-17(16(13)10-3-4-10)12-6-14(21-9-15(12)23-18)11-2-1-5-20-7-11;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;1-8(2)9(3,4)12-10(11-8)7-5-6-7/h1-2,5-10H,3-4H2,(H,22,23);1-7H,(H,20,21);7H,5-6H2,1-4H3.

What are the key properties of 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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?

13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 has a molecular weight of 862.53 g/mol, XLogP of 10.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclopropyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 is sourced from PubChem (CID 157404880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).