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

C13H10F3N3O — CID 90867882

IUPAC9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILES[C-]#[N+]c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C13H10F3N3O/c1-17-7-4-8-10-6-18-2-3-19(10)12(20)11(8)9(5-7)13(14,15)16/h4-5,18,20H,2-3,6H2
InChIKeyDSWZHIPUKWEAKB-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.02
Rot. Bonds

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

9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 90867882) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID90867882
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILES[C-]#[N+]c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C13H10F3N3O/c1-17-7-4-8-10-6-18-2-3-19(10)12(20)11(8)9(5-7)13(14,15)16/h4-5,18,20H,2-3,6H2
InChIKeyDSWZHIPUKWEAKB-UHFFFAOYSA-N
XLogP3.02
TPSA41.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7-Amino-3-methyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
CID 90747922
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-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 90867882) is 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is [C-]#[N+]c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3.
What is the InChIKey of 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is DSWZHIPUKWEAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-17-7-4-8-10-6-18-2-3-19(10)12(20)11(8)9(5-7)13(14,15)16/h4-5,18,20H,2-3,6H2.
What are the key properties of 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 281.24 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isocyano-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 90867882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).