N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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

C₆₀H₆₂BF₂IN₁₂O₄ — CID 157071791

About N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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

N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 157071791) has the molecular formula C₆₀H₆₂BF₂IN₁₂O₄ and a molecular weight of 1190.95 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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: N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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: 157071791
• Molecular Formula: C₆₀H₆₂BF₂IN₁₂O₄
• Molecular Weight: 1190.95 g/mol
• Exact Mass: 1190.41
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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: CN(C)CCCNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.CN(C)CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
• InChI: InChI=1S/C27H25FN6O.C18H29BN2O3.C15H8FIN4/c1-34(2)12-4-11-30-27(35)18-8-6-17(7-9-18)24-21(28)15-32-26-25(24)20-13-22(31-16-23(20)33-26)19-5-3-10-29-14-19;1-17(2)18(3,4)24-19(23-17)15-10-8-14(9-11-15)16(22)20-12-7-13-21(5)6;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/h3,5-10,13-16H,4,11-12H2,1-2H3,(H,30,35)(H,32,33);8-11H,7,12-13H2,1-6H3,(H,20,22);1-7H,(H,20,21)
• InChIKey: ACNAPOYRBRRZLH-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 192.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.95
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 157071791) is N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 CN(C)CCCNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.CN(C)CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 ACNAPOYRBRRZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O.C18H29BN2O3.C15H8FIN4/c1-34(2)12-4-11-30-27(35)18-8-6-17(7-9-18)24-21(28)15-32-26-25(24)20-13-22(31-16-23(20)33-26)19-5-3-10-29-14-19;1-17(2)18(3,4)24-19(23-17)15-10-8-14(9-11-15)16(22)20-12-7-13-21(5)6;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/h3,5-10,13-16H,4,11-12H2,1-2H3,(H,30,35)(H,32,33);8-11H,7,12-13H2,1-6H3,(H,20,22);1-7H,(H,20,21).

What are the key properties of N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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?

N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 1190.95 g/mol, XLogP of 10.24, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;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 157071791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157071791 — identifiers, structure, computed properties (public domain)

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