6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C97H87F2N17O11S5 — CID 159287662

About 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 159287662) has the molecular formula C97H87F2N17O11S5 and a molecular weight of 1865.20 g/mol. Its IUPAC name is 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

• Compound Name: 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• PubChem CID: 159287662
• Molecular Formula: C97H87F2N17O11S5
• Molecular Weight: 1865.20 g/mol
• Exact Mass: 1863.53
• IUPAC Name: 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• SMILES: CN1Cc2cc(-c3cccnc3)cc3c2N(CC3)S1(=O)=O.CN1Cc2cc(-c3cncc(F)c3)cc3c2N(CC3)S1(=O)=O.CN1Cc2cc(-c3cncc4ccccc34)cc3c2N(CC3)S1(=O)=O.O=C1CCc2cc(-c3cccnc3)cc3c2N1CC3.O=S1(=O)NCc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=S1(=O)NCc2cc(-c3cncc4ccccc34)cc3c2N1CC3
• InChI: InChI=1S/C19H17N3O2S.C18H15N3O2S.C16H14N2O.C15H14FN3O2S.C15H15N3O2S.C14H12FN3O2S/c1-21-12-16-9-15(8-13-6-7-22(19(13)16)25(21,23)24)18-11-20-10-14-4-2-3-5-17(14)18;22-24(23)20-10-15-8-14(7-12-5-6-21(24)18(12)15)17-11-19-9-13-3-1-2-4-16(13)17;19-15-4-3-11-8-14(13-2-1-6-17-10-13)9-12-5-7-18(15)16(11)12;1-18-9-13-5-11(12-6-14(16)8-17-7-12)4-10-2-3-19(15(10)13)22(18,20)21;1-17-10-14-8-13(12-3-2-5-16-9-12)7-11-4-6-18(15(11)14)21(17,19)20;15-13-5-11(6-16-8-13)10-3-9-1-2-18-14(9)12(4-10)7-17-21(18,19)20/h2-5,8-11H,6-7,12H2,1H3;1-4,7-9,11,20H,5-6,10H2;1-2,6,8-10H,3-5,7H2;4-8H,2-3,9H2,1H3;2-3,5,7-9H,4,6,10H2,1H3;3-6,8,17H,1-2,7H2
• InChIKey: KZSGGHGDIRQWGB-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 318.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.20
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The IUPAC name of 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 159287662) is 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

What is the SMILES notation for 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The canonical SMILES for 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is CN1Cc2cc(-c3cccnc3)cc3c2N(CC3)S1(=O)=O.CN1Cc2cc(-c3cncc(F)c3)cc3c2N(CC3)S1(=O)=O.CN1Cc2cc(-c3cncc4ccccc34)cc3c2N(CC3)S1(=O)=O.O=C1CCc2cc(-c3cccnc3)cc3c2N1CC3.O=S1(=O)NCc2cc(-c3cncc(F)c3)cc3c2N1CC3.O=S1(=O)NCc2cc(-c3cncc4ccccc34)cc3c2N1CC3.

What is the InChIKey of 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The InChIKey is KZSGGHGDIRQWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S.C18H15N3O2S.C16H14N2O.C15H14FN3O2S.C15H15N3O2S.C14H12FN3O2S/c1-21-12-16-9-15(8-13-6-7-22(19(13)16)25(21,23)24)18-11-20-10-14-4-2-3-5-17(14)18;22-24(23)20-10-15-8-14(7-12-5-6-21(24)18(12)15)17-11-19-9-13-3-1-2-4-16(13)17;19-15-4-3-11-8-14(13-2-1-6-17-10-13)9-12-5-7-18(15)16(11)12;1-18-9-13-5-11(12-6-14(16)8-17-7-12)4-10-2-3-19(15(10)13)22(18,20)21;1-17-10-14-8-13(12-3-2-5-16-9-12)7-11-4-6-18(15(11)14)21(17,19)20;15-13-5-11(6-16-8-13)10-3-9-1-2-18-14(9)12(4-10)7-17-21(18,19)20/h2-5,8-11H,6-7,12H2,1H3;1-4,7-9,11,20H,5-6,10H2;1-2,6,8-10H,3-5,7H2;4-8H,2-3,9H2,1H3;2-3,5,7-9H,4,6,10H2,1H3;3-6,8,17H,1-2,7H2.

What are the key properties of 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 1865.20 g/mol, XLogP of 13.49, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-fluoro-3-pyridinyl)-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-(5-fluoro-3-pyridinyl)-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-isoquinolin-4-yl-10-methyl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;10-methyl-6-pyridin-3-yl-11λ6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene 11,11-dioxide;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 159287662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).