(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

C15H17F3N2O — CID 90723862

IUPAC(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCCC[C@@H]1NCCn2c1c1cccc(C(F)(F)F)c1c2O
InChIInChI=1S/C15H17F3N2O/c1-2-4-11-13-9-5-3-6-10(15(16,17)18)12(9)14(21)20(13)8-7-19-11/h3,5-6,11,19,21H,2,4,7-8H2,1H3/t11-/m0/s1
InChIKeyQSGRMRPQIPJIOO-NSHDSACASA-N
MW298.31 g/mol
LogP3.81
Rot. Bonds2

About (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 90723862) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID90723862
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCCC[C@@H]1NCCn2c1c1cccc(C(F)(F)F)c1c2O
InChIInChI=1S/C15H17F3N2O/c1-2-4-11-13-9-5-3-6-10(15(16,17)18)12(9)14(21)20(13)8-7-19-11/h3,5-6,11,19,21H,2,4,7-8H2,1H3/t11-/m0/s1
InChIKeyQSGRMRPQIPJIOO-NSHDSACASA-N
XLogP3.81
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
CID 14319409
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-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
9-Chloro-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90800682

Frequently Asked Questions

What is the IUPAC name of (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 90723862) is (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is CCC[C@@H]1NCCn2c1c1cccc(C(F)(F)F)c1c2O.
What is the InChIKey of (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is QSGRMRPQIPJIOO-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-4-11-13-9-5-3-6-10(15(16,17)18)12(9)14(21)20(13)8-7-19-11/h3,5-6,11,19,21H,2,4,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 298.31 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 90723862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).