7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

C101H90F4N12O3S6 — CID 158215337

About 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (PubChem CID 158215337) has the molecular formula C101H90F4N12O3S6 and a molecular weight of 1788.31 g/mol. Its IUPAC name is 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.

Molecular Properties

• Compound Name: 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
• PubChem CID: 158215337
• Molecular Formula: C101H90F4N12O3S6
• Molecular Weight: 1788.31 g/mol
• Exact Mass: 1786.55
• IUPAC Name: 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
• SMILES: COc1ccncc1-c1cc2c3c(c1)CCN3C(=S)CC2.COc1ccncc1-c1cc2c3c(c1)CCN3C(=S)CC2.Cc1c(-c2cccnc2)cc2c3c1CCC(=S)N3CC2.Cc1c(-c2cccnc2)cc2c3c1CCN3C(=S)CC2.FC(F)(F)Oc1cncc(-c2cc3c4c(c2)CCN4C(=S)CC3)c1.Fc1c(-c2cccnc2)cc2c3c1CCC(=S)N3CC2
• InChI: InChI=1S/C17H13F3N2OS.2C17H16N2OS.2C17H16N2S.C16H13FN2S/c18-17(19,20)23-14-7-13(8-21-9-14)12-5-10-1-2-15(24)22-4-3-11(6-12)16(10)22;2*1-20-15-4-6-18-10-14(15)13-8-11-2-3-16(21)19-7-5-12(9-13)17(11)19;1-11-14-4-5-16(20)19-8-6-12(17(14)19)9-15(11)13-3-2-7-18-10-13;1-11-14-6-8-19-16(20)5-4-12(17(14)19)9-15(11)13-3-2-7-18-10-13;17-15-12-3-4-14(20)19-7-5-10(16(12)19)8-13(15)11-2-1-6-18-9-11/h5-9H,1-4H2;2*4,6,8-10H,2-3,5,7H2,1H3;2*2-3,7,9-10H,4-6,8H2,1H3;1-2,6,8-9H,3-5,7H2
• InChIKey: GCORAAWFGGXSTD-UHFFFAOYSA-N
• XLogP: 21.98
• TPSA: 124.47 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.31
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

The IUPAC name of 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (CID 158215337) is 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.

What is the SMILES notation for 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

The canonical SMILES for 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is COc1ccncc1-c1cc2c3c(c1)CCN3C(=S)CC2.COc1ccncc1-c1cc2c3c(c1)CCN3C(=S)CC2.Cc1c(-c2cccnc2)cc2c3c1CCC(=S)N3CC2.Cc1c(-c2cccnc2)cc2c3c1CCN3C(=S)CC2.FC(F)(F)Oc1cncc(-c2cc3c4c(c2)CCN4C(=S)CC3)c1.Fc1c(-c2cccnc2)cc2c3c1CCC(=S)N3CC2.

What is the InChIKey of 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

The InChIKey is GCORAAWFGGXSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS.2C17H16N2OS.2C17H16N2S.C16H13FN2S/c18-17(19,20)23-14-7-13(8-21-9-14)12-5-10-1-2-15(24)22-4-3-11(6-12)16(10)22;2*1-20-15-4-6-18-10-14(15)13-8-11-2-3-16(21)19-7-5-12(9-13)17(11)19;1-11-14-4-5-16(20)19-8-6-12(17(14)19)9-15(11)13-3-2-7-18-10-13;1-11-14-6-8-19-16(20)5-4-12(17(14)19)9-15(11)13-3-2-7-18-10-13;17-15-12-3-4-14(20)19-7-5-10(16(12)19)8-13(15)11-2-1-6-18-9-11/h5-9H,1-4H2;2*4,6,8-10H,2-3,5,7H2,1H3;2*2-3,7,9-10H,4-6,8H2,1H3;1-2,6,8-9H,3-5,7H2.

What are the key properties of 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?

7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione has a molecular weight of 1788.31 g/mol, XLogP of 21.98, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;bis(6-(4-methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione);5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione;7-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione;6-[5-(trifluoromethoxy)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is sourced from PubChem (CID 158215337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).