2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine

C75H94FN19O6S3 — CID 158559776

About 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine

2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 158559776) has the molecular formula C75H94FN19O6S3 and a molecular weight of 1472.90 g/mol. Its IUPAC name is 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine
• PubChem CID: 158559776
• Molecular Formula: C75H94FN19O6S3
• Molecular Weight: 1472.90 g/mol
• Exact Mass: 1471.68
• IUPAC Name: 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)c(F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCN(C)CC3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C27H35N7O2S.C24H29FN6O2S.C24H30N6O2S/c1-33-12-14-34(15-13-33)16-17-36-23-9-7-21(8-10-23)25-20-30-27-31-22-5-4-6-24(19-22)37(28,35)18-3-2-11-29-26(25)32-27;1-31(2)11-12-33-22-9-8-17(14-21(22)25)20-16-28-24-29-18-6-5-7-19(15-18)34(26,32)13-4-3-10-27-23(20)30-24;1-30(2)13-14-32-20-10-8-18(9-11-20)22-17-27-24-28-19-6-5-7-21(16-19)33(25,31)15-4-3-12-26-23(22)29-24/h4-10,19-20,28H,2-3,11-18H2,1H3,(H2,29,30,31,32);5-9,14-16,26H,3-4,10-13H2,1-2H3,(H2,27,28,29,30);5-11,16-17,25H,3-4,12-15H2,1-2H3,(H2,26,27,28,29)
• InChIKey: HQSTYWUQHSBURC-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 312.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1472.90
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine (CID 158559776) is 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)c(F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCN(C)CC3)cc2)Nc2cccc1c2.

What is the InChIKey of 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?

The InChIKey is HQSTYWUQHSBURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S.C24H29FN6O2S.C24H30N6O2S/c1-33-12-14-34(15-13-33)16-17-36-23-9-7-21(8-10-23)25-20-30-27-31-22-5-4-6-24(19-22)37(28,35)18-3-2-11-29-26(25)32-27;1-31(2)11-12-33-22-9-8-17(14-21(22)25)20-16-28-24-29-18-6-5-7-19(15-18)34(26,32)13-4-3-10-27-23(20)30-24;1-30(2)13-14-32-20-10-8-18(9-11-20)22-17-27-24-28-19-6-5-7-21(16-19)33(25,31)15-4-3-12-26-23(22)29-24/h4-10,19-20,28H,2-3,11-18H2,1H3,(H2,29,30,31,32);5-9,14-16,26H,3-4,10-13H2,1-2H3,(H2,27,28,29,30);5-11,16-17,25H,3-4,12-15H2,1-2H3,(H2,26,27,28,29).

What are the key properties of 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?

2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 1472.90 g/mol, XLogP of 13.14, 15 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine;13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide;2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 158559776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).