tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate

C18H21F3N2O3 — CID 68688644

IUPACtert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(C(F)(F)F)cccc3C2(C)C1
InChIInChI=1S/C18H21F3N2O3/c1-16(2,3)26-15(25)22-8-9-23-14(24)13-11(17(23,4)10-22)6-5-7-12(13)18(19,20)21/h5-7H,8-10H2,1-4H3
InChIKeyXULBRVWBYHTUIO-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.63
Rot. Bonds

About tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate

tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate (PubChem CID 68688644) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
PubChem CID68688644
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(C(F)(F)F)cccc3C2(C)C1
InChIInChI=1S/C18H21F3N2O3/c1-16(2,3)26-15(25)22-8-9-23-14(24)13-11(17(23,4)10-22)6-5-7-12(13)18(19,20)21/h5-7H,8-10H2,1-4H3
InChIKeyXULBRVWBYHTUIO-UHFFFAOYSA-N
XLogP3.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
The IUPAC name of tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate (CID 68688644) is tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3c(C(F)(F)F)cccc3C2(C)C1.
What is the InChIKey of tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
The InChIKey is XULBRVWBYHTUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-16(2,3)26-15(25)22-8-9-23-14(24)13-11(17(23,4)10-22)6-5-7-12(13)18(19,20)21/h5-7H,8-10H2,1-4H3.
What are the key properties of tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10b-methyl-6-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate is sourced from PubChem (CID 68688644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).