(10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C20H23N5O4S — CID 118684037

IUPAC(10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cccc3[nH]ncc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O
InChIInChI=1S/C20H23N5O4S/c1-20(2,30(3,26)27)17-16-19(25-7-8-28-10-12(25)11-29-16)23-18(22-17)13-5-4-6-15-14(13)9-21-24-15/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyRRGSLSCHRGOAET-GFCCVEGCSA-N
MW429.50 g/mol
LogP1.90
Rot. Bonds3

About (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 118684037) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID118684037
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name(10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cccc3[nH]ncc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O
InChIInChI=1S/C20H23N5O4S/c1-20(2,30(3,26)27)17-16-19(25-7-8-28-10-12(25)11-29-16)23-18(22-17)13-5-4-6-15-14(13)9-21-24-15/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyRRGSLSCHRGOAET-GFCCVEGCSA-N
XLogP1.90
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 118684037) is (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CC(C)(c1nc(-c2cccc3[nH]ncc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O.
What is the InChIKey of (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is RRGSLSCHRGOAET-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-20(2,30(3,26)27)17-16-19(25-7-8-28-10-12(25)11-29-16)23-18(22-17)13-5-4-6-15-14(13)9-21-24-15/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,21,24)/t12-/m1/s1.
What are the key properties of (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 429.50 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 118684037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).