(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

C13H13F3N2O — CID 58911670

IUPAC(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESC[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@H]2CN1
InChIInChI=1S/C13H13F3N2O/c1-7-6-18-10(5-17-7)8-3-2-4-9(13(14,15)16)11(8)12(18)19/h2-4,7,10,17H,5-6H2,1H3/t7-,10-/m1/s1
InChIKeyPUIRTIZGCOUFDH-GMSGAONNSA-N
MW270.25 g/mol
LogP2.19
Rot. Bonds

About (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911670) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911670
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESC[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@H]2CN1
InChIInChI=1S/C13H13F3N2O/c1-7-6-18-10(5-17-7)8-3-2-4-9(13(14,15)16)11(8)12(18)19/h2-4,7,10,17H,5-6H2,1H3/t7-,10-/m1/s1
InChIKeyPUIRTIZGCOUFDH-GMSGAONNSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one with MolForge

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Related Compounds

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Teijin-lead_cmp_5
CID 44353447

Frequently Asked Questions

What is the IUPAC name of (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911670) is (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is C[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@H]2CN1.
What is the InChIKey of (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is PUIRTIZGCOUFDH-GMSGAONNSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-7-6-18-10(5-17-7)8-3-2-4-9(13(14,15)16)11(8)12(18)19/h2-4,7,10,17H,5-6H2,1H3/t7-,10-/m1/s1.
What are the key properties of (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 270.25 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).