(10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride

C12H11BrClF3N2O — CID 11383152

IUPAC(10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(cc(Br)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIInChI=1S/C12H10BrF3N2O.ClH/c13-6-3-7-9-5-17-1-2-18(9)11(19)10(7)8(4-6)12(14,15)16;/h3-4,9,17H,1-2,5H2;1H/t9-;/m0./s1
InChIKeyQCJDWCFVAWKCNE-FVGYRXGTSA-N
MW371.58 g/mol
LogP2.99
Rot. Bonds

About (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride

(10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (PubChem CID 11383152) has the molecular formula C12H11BrClF3N2O and a molecular weight of 371.58 g/mol. Its IUPAC name is (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.

Molecular Properties

Compound Name(10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
PubChem CID11383152
Molecular FormulaC12H11BrClF3N2O
Molecular Weight371.58 g/mol
Exact Mass369.97
IUPAC Name(10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(cc(Br)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIInChI=1S/C12H10BrF3N2O.ClH/c13-6-3-7-9-5-17-1-2-18(9)11(19)10(7)8(4-6)12(14,15)16;/h3-4,9,17H,1-2,5H2;1H/t9-;/m0./s1
InChIKeyQCJDWCFVAWKCNE-FVGYRXGTSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The IUPAC name of (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (CID 11383152) is (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.
What is the SMILES notation for (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The canonical SMILES for (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is Cl.O=C1c2c(cc(Br)cc2C(F)(F)F)[C@@H]2CNCCN12.
What is the InChIKey of (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The InChIKey is QCJDWCFVAWKCNE-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H10BrF3N2O.ClH/c13-6-3-7-9-5-17-1-2-18(9)11(19)10(7)8(4-6)12(14,15)16;/h3-4,9,17H,1-2,5H2;1H/t9-;/m0./s1.
What are the key properties of (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
(10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride has a molecular weight of 371.58 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-bromo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is sourced from PubChem (CID 11383152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).