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

C22H23FN4O4S — CID 123850788

IUPAC4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-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)CCC1
InChIInChI=1S/C22H23FN4O4S/c1-32(28,29)22(4-2-5-22)19-18-21(27-7-8-30-11-14(27)12-31-18)26-20(25-19)16-9-13(23)10-17-15(16)3-6-24-17/h3,6,9-10,14,24H,2,4-5,7-8,11-12H2,1H3
InChIKeyBZWLRQZAEBGUOF-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.79
Rot. Bonds3

About 4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-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-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 123850788) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-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-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID123850788
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-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)CCC1
InChIInChI=1S/C22H23FN4O4S/c1-32(28,29)22(4-2-5-22)19-18-21(27-7-8-30-11-14(27)12-31-18)26-20(25-19)16-9-13(23)10-17-15(16)3-6-24-17/h3,6,9-10,14,24H,2,4-5,7-8,11-12H2,1H3
InChIKeyBZWLRQZAEBGUOF-UHFFFAOYSA-N
XLogP2.79
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
N-methyl-4-[(10S,14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 132178541
N-ethyl-4-[(10S,14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 132179249
4-(4-(3-methylmorpholin-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-2-yl)-1H-indole
CID 75184787
4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
CID 46244258
4-{4-[4-(Methylsulfonyl)piperidin-4-yl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244259
4-[2-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)pyrimidin-4-yl]morpholine
CID 46244260
(3S)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 46244453
4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1H-indole
CID 58137106
4-[2-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)pyrimidin-4-yl]morpholine
CID 71584055
4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
CID 71584056
4-[2-(1H-indol-4-yl)-6-[1-(oxan-4-ylsulfonyl)cyclopropyl]pyrimidin-4-yl]morpholine
CID 71584161

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-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-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 123850788) is 4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-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-(1-methylsulfonylcyclobutyl)-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-(1-methylsulfonylcyclobutyl)-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)CCC1.
What is the InChIKey of 4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is BZWLRQZAEBGUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-32(28,29)22(4-2-5-22)19-18-21(27-7-8-30-11-14(27)12-31-18)26-20(25-19)16-9-13(23)10-17-15(16)3-6-24-17/h3,6,9-10,14,24H,2,4-5,7-8,11-12H2,1H3.
What are the key properties of 4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-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-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 458.52 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 123850788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).