4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C23H25FN4O5S — CID 86268799

IUPAC4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1
InChIInChI=1S/C23H25FN4O5S/c1-34(29,30)23(3-7-31-8-4-23)20-19-22(28-6-9-32-12-15(28)13-33-19)27-21(26-20)17-10-14(24)11-18-16(17)2-5-25-18/h2,5,10-11,15,25H,3-4,6-9,12-13H2,1H3
InChIKeyALJQJDOKSXXFOK-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.41
Rot. Bonds3

About 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86268799) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86268799
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1
InChIInChI=1S/C23H25FN4O5S/c1-34(29,30)23(3-7-31-8-4-23)20-19-22(28-6-9-32-12-15(28)13-33-19)27-21(26-20)17-10-14(24)11-18-16(17)2-5-25-18/h2,5,10-11,15,25H,3-4,6-9,12-13H2,1H3
InChIKeyALJQJDOKSXXFOK-UHFFFAOYSA-N
XLogP2.41
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86268799) is 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.
What is the InChIKey of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is ALJQJDOKSXXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-34(29,30)23(3-7-31-8-4-23)20-19-22(28-6-9-32-12-15(28)13-33-19)27-21(26-20)17-10-14(24)11-18-16(17)2-5-25-18/h2,5,10-11,15,25H,3-4,6-9,12-13H2,1H3.
What are the key properties of 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 488.54 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86268799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).