6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

C92H107FN20O7S4 — CID 158091756

About 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (PubChem CID 158091756) has the molecular formula C92H107FN20O7S4 and a molecular weight of 1752.27 g/mol. Its IUPAC name is 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
• PubChem CID: 158091756
• Molecular Formula: C92H107FN20O7S4
• Molecular Weight: 1752.27 g/mol
• Exact Mass: 1750.75
• IUPAC Name: 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CCC)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OC(C)C)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)c(F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)cc2)Nc2cccc1c2
• InChI: InChI=1S/C23H26FN5O2S.2C23H27N5O2S.C23H27N5OS/c1-2-11-31-21-9-8-16(13-20(21)24)19-15-27-23-28-17-6-5-7-18(14-17)32(25,30)12-4-3-10-26-22(19)29-23;1-16(2)30-19-10-8-17(9-11-19)21-15-26-23-27-18-6-5-7-20(14-18)31(24,29)13-4-3-12-25-22(21)28-23;1-2-13-30-19-10-8-17(9-11-19)21-16-26-23-27-18-6-5-7-20(15-18)31(24,29)14-4-3-12-25-22(21)28-23;1-2-6-17-9-11-18(12-10-17)21-16-26-23-27-19-7-5-8-20(15-19)30(24,29)14-4-3-13-25-22(21)28-23/h5-9,13-15,25H,2-4,10-12H2,1H3,(H2,26,27,28,29);5-11,14-16,24H,3-4,12-13H2,1-2H3,(H2,25,26,27,28);5-11,15-16,24H,2-4,12-14H2,1H3,(H2,25,26,27,28);5,7-12,15-16,24H,2-4,6,13-14H2,1H3,(H2,25,26,27,28)
• InChIKey: FOEMMWPFDDWTML-UHFFFAOYSA-N
• XLogP: 21.45
• TPSA: 390.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.27
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The IUPAC name of 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (CID 158091756) is 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

What is the SMILES notation for 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The canonical SMILES for 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CCC)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OC(C)C)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)c(F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)cc2)Nc2cccc1c2.

What is the InChIKey of 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The InChIKey is FOEMMWPFDDWTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S.2C23H27N5O2S.C23H27N5OS/c1-2-11-31-21-9-8-16(13-20(21)24)19-15-27-23-28-17-6-5-7-18(14-17)32(25,30)12-4-3-10-26-22(19)29-23;1-16(2)30-19-10-8-17(9-11-19)21-15-26-23-27-18-6-5-7-20(14-18)31(24,29)13-4-3-12-25-22(21)28-23;1-2-13-30-19-10-8-17(9-11-19)21-16-26-23-27-18-6-5-7-20(15-18)31(24,29)14-4-3-12-25-22(21)28-23;1-2-6-17-9-11-18(12-10-17)21-16-26-23-27-19-7-5-8-20(15-19)30(24,29)14-4-3-13-25-22(21)28-23/h5-9,13-15,25H,2-4,10-12H2,1H3,(H2,26,27,28,29);5-11,14-16,24H,3-4,12-13H2,1-2H3,(H2,25,26,27,28);5-11,15-16,24H,2-4,12-14H2,1H3,(H2,25,26,27,28);5,7-12,15-16,24H,2-4,6,13-14H2,1H3,(H2,25,26,27,28).

What are the key properties of 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide has a molecular weight of 1752.27 g/mol, XLogP of 21.45, 14 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-propoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propan-2-yloxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;13-imino-6-(4-propylphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is sourced from PubChem (CID 158091756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).