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

C24H29FN6O2S — CID 58752078

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

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 (PubChem CID 58752078) has the molecular formula C24H29FN6O2S and a molecular weight of 484.60 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.

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
• PubChem CID: 58752078
• Molecular Formula: C24H29FN6O2S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.21
• 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
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)c(F)c2)Nc2cccc1c2
• InChI: InChI=1S/C24H29FN6O2S/c1-31(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/h5-9,14-16,26H,3-4,10-13H2,1-2H3,(H2,27,28,29,30)
• InChIKey: GKDFZWBEQQESCJ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 103.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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?

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 (CID 58752078) 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.

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?

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 is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)c(F)c2)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?

The InChIKey is GKDFZWBEQQESCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2S/c1-31(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/h5-9,14-16,26H,3-4,10-13H2,1-2H3,(H2,27,28,29,30).

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?

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 has a molecular weight of 484.60 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 58752078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).