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

C17H21F3N2O — CID 91044049

IUPAC9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCCC(CC)c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C17H21F3N2O/c1-3-10(4-2)11-7-12-14-9-21-5-6-22(14)16(23)15(12)13(8-11)17(18,19)20/h7-8,10,21,23H,3-6,9H2,1-2H3
InChIKeyKXLYCHPZNFSNNC-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.37
Rot. Bonds3

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

9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 91044049) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID91044049
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCCC(CC)c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C17H21F3N2O/c1-3-10(4-2)11-7-12-14-9-21-5-6-22(14)16(23)15(12)13(8-11)17(18,19)20/h7-8,10,21,23H,3-6,9H2,1-2H3
InChIKeyKXLYCHPZNFSNNC-UHFFFAOYSA-N
XLogP4.37
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

9-(2-Methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90695188
7-Fluoro-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90697577
9-Ethenyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90720398
(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90723862
(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
(1R)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90743796
9-Cyclopentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90746592
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
(3R)-3-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90780220
9-(4-Chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90795051

Frequently Asked Questions

What is the IUPAC name of 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 91044049) is 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is CCC(CC)c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3.
What is the InChIKey of 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is KXLYCHPZNFSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-3-10(4-2)11-7-12-14-9-21-5-6-22(14)16(23)15(12)13(8-11)17(18,19)20/h7-8,10,21,23H,3-6,9H2,1-2H3.
What are the key properties of 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 326.36 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentan-3-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 91044049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).