6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

C23H26FN5O5S — CID 177377215

IUPAC6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOCCOc1ccc2cc1S(=O)(=O)NCCCNc1nc(ncc1-c1ccc(F)c(OC)c1)N2
InChIInChI=1S/C23H26FN5O5S/c1-32-10-11-34-19-7-5-16-13-21(19)35(30,31)27-9-3-8-25-22-17(14-26-23(28-16)29-22)15-4-6-18(24)20(12-15)33-2/h4-7,12-14,27H,3,8-11H2,1-2H3,(H2,25,26,28,29)
InChIKeyFCDUXQUQGSKWMD-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.15
Rot. Bonds6

About 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (PubChem CID 177377215) has the molecular formula C23H26FN5O5S and a molecular weight of 503.56 g/mol. Its IUPAC name is 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.

Molecular Properties

Compound Name6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
PubChem CID177377215
Molecular FormulaC23H26FN5O5S
Molecular Weight503.56 g/mol
Exact Mass503.16
IUPAC Name6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOCCOc1ccc2cc1S(=O)(=O)NCCCNc1nc(ncc1-c1ccc(F)c(OC)c1)N2
InChIInChI=1S/C23H26FN5O5S/c1-32-10-11-34-19-7-5-16-13-21(19)35(30,31)27-9-3-8-25-22-17(14-26-23(28-16)29-22)15-4-6-18(24)20(12-15)33-2/h4-7,12-14,27H,3,8-11H2,1-2H3,(H2,25,26,28,29)
InChIKeyFCDUXQUQGSKWMD-UHFFFAOYSA-N
XLogP3.15
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The IUPAC name of 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (CID 177377215) is 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.
What is the SMILES notation for 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The canonical SMILES for 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is COCCOc1ccc2cc1S(=O)(=O)NCCCNc1nc(ncc1-c1ccc(F)c(OC)c1)N2.
What is the InChIKey of 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The InChIKey is FCDUXQUQGSKWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5S/c1-32-10-11-34-19-7-5-16-13-21(19)35(30,31)27-9-3-8-25-22-17(14-26-23(28-16)29-22)15-4-6-18(24)20(12-15)33-2/h4-7,12-14,27H,3,8-11H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide has a molecular weight of 503.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methoxyphenyl)-15-(2-methoxyethoxy)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is sourced from PubChem (CID 177377215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).