12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C39H34BF5N8O7S — CID 160729519

IUPAC12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1cncc(-c2cc3c(cn2)[nH]c2ncc(F)cc23)c1.COc1cncc(B2OC(C)(C)C(C)(C)O2)c1.O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F
InChIInChI=1S/C16H11FN4O.C12H18BNO3.C11H5F4N3O3S/c1-22-11-2-9(5-18-7-11)14-4-12-13-3-10(17)6-20-16(13)21-15(12)8-19-14;1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9;12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h2-8H,1H3,(H,20,21);6-8H,1-5H3;1-4H,(H,17,18)
InChIKeyRUDLUISXXUCMDM-UHFFFAOYSA-N
MW864.62 g/mol
LogP7.19
Rot. Bonds6

About 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 160729519) has the molecular formula C39H34BF5N8O7S and a molecular weight of 864.62 g/mol. Its IUPAC name is 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID160729519
Molecular FormulaC39H34BF5N8O7S
Molecular Weight864.62 g/mol
Exact Mass864.23
IUPAC Name12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1cncc(-c2cc3c(cn2)[nH]c2ncc(F)cc23)c1.COc1cncc(B2OC(C)(C)C(C)(C)O2)c1.O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F
InChIInChI=1S/C16H11FN4O.C12H18BNO3.C11H5F4N3O3S/c1-22-11-2-9(5-18-7-11)14-4-12-13-3-10(17)6-20-16(13)21-15(12)8-19-14;1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9;12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h2-8H,1H3,(H,20,21);6-8H,1-5H3;1-4H,(H,17,18)
InChIKeyRUDLUISXXUCMDM-UHFFFAOYSA-N
XLogP7.19
TPSA189.21 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.62
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 160729519) is 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1cncc(-c2cc3c(cn2)[nH]c2ncc(F)cc23)c1.COc1cncc(B2OC(C)(C)C(C)(C)O2)c1.O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F.
What is the InChIKey of 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is RUDLUISXXUCMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O.C12H18BNO3.C11H5F4N3O3S/c1-22-11-2-9(5-18-7-11)14-4-12-13-3-10(17)6-20-16(13)21-15(12)8-19-14;1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9;12-5-1-7-6-2-9(21-22(19,20)11(13,14)15)16-4-8(6)18-10(7)17-3-5/h2-8H,1H3,(H,20,21);6-8H,1-5H3;1-4H,(H,17,18).
What are the key properties of 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 864.62 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-(5-methoxy-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;(12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 160729519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).