9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

C20H19F3N2O3S — CID 90695188

IUPAC9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C20H19F3N2O3S/c1-11-7-13(29(2,27)28)3-4-14(11)12-8-15-17-10-24-5-6-25(17)19(26)18(15)16(9-12)20(21,22)23/h3-4,7-9,24,26H,5-6,10H2,1-2H3
InChIKeyTVQOOVWEVZGRIS-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.85
Rot. Bonds2

About 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 90695188) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID90695188
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C20H19F3N2O3S/c1-11-7-13(29(2,27)28)3-4-14(11)12-8-15-17-10-24-5-6-25(17)19(26)18(15)16(9-12)20(21,22)23/h3-4,7-9,24,26H,5-6,10H2,1-2H3
InChIKeyTVQOOVWEVZGRIS-UHFFFAOYSA-N
XLogP3.85
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol with MolForge

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Related Compounds

9-Ethenyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90720398
(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90731220
9-(2-Methylprop-1-enyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90737444
9-Phenyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90769493
9-(1-Methylcyclopropyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90774260
9-(Cyclohexen-1-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90960915
9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 91011773
9-Propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 91033309
9-Methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 91039627
9-Prop-2-enyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 91042851
9-Pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 91044049
9-Propan-2-ylsulfanyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 91081567

Frequently Asked Questions

What is the IUPAC name of 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 90695188) is 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is Cc1cc(S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3.
What is the InChIKey of 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is TVQOOVWEVZGRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-11-7-13(29(2,27)28)3-4-14(11)12-8-15-17-10-24-5-6-25(17)19(26)18(15)16(9-12)20(21,22)23/h3-4,7-9,24,26H,5-6,10H2,1-2H3.
What are the key properties of 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 424.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 90695188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).