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

C59H65BF2IN13O4 — CID 160772886

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

5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 160772886) has the molecular formula C59H65BF2IN13O4 and a molecular weight of 1195.97 g/mol. Its IUPAC name is 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 160772886
• Molecular Formula: C59H65BF2IN13O4
• Molecular Weight: 1195.97 g/mol
• Exact Mass: 1195.44
• IUPAC Name: 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: CN(C)CCCCC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.CN(C)CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(I)c23)cn1
• InChI: InChI=1S/C27H27FN6O.C18H29BN2O3.C14H9FIN5/c1-33(2)11-5-4-6-24(35)17-7-9-18(10-8-17)25-21(28)14-30-27-26(25)20-12-22(29-15-23(20)32-27)19-13-31-34(3)16-19;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;1-21-6-7(3-19-21)10-2-8-11(5-17-10)20-14-12(8)13(16)9(15)4-18-14/h7-10,12-16H,4-6,11H2,1-3H3,(H,30,32);8-11H,7,12-13H2,1-6H3,(H,20,22);2-6H,1H3,(H,18,20)
• InChIKey: RZOAMAXOISYXJU-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 189.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.97
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 160772886) is 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-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 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The canonical SMILES for 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CN(C)CCCCC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.CN(C)CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(I)c23)cn1.

What is the InChIKey of 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is RZOAMAXOISYXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O.C18H29BN2O3.C14H9FIN5/c1-33(2)11-5-4-6-24(35)17-7-9-18(10-8-17)25-21(28)14-30-27-26(25)20-12-22(29-15-23(20)32-27)19-13-31-34(3)16-19;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;1-21-6-7(3-19-21)10-2-8-11(5-17-10)20-14-12(8)13(16)9(15)4-18-14/h7-10,12-16H,4-6,11H2,1-3H3,(H,30,32);8-11H,7,12-13H2,1-6H3,(H,20,22);2-6H,1H3,(H,18,20).

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

5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1195.97 g/mol, XLogP of 10.15, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 160772886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).