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

C13H12BrF3N2O — CID 58911541

IUPAC(1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESC[C@@H]1NCCN2C(=O)c3c(cc(Br)cc3C(F)(F)F)[C@H]12
InChIInChI=1S/C13H12BrF3N2O/c1-6-11-8-4-7(14)5-9(13(15,16)17)10(8)12(20)19(11)3-2-18-6/h4-6,11,18H,2-3H2,1H3/t6-,11-/m0/s1
InChIKeyAVIBPIILXVNQLC-KGFZYKRKSA-N
MW349.15 g/mol
LogP2.96
Rot. Bonds

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

(1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911541) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911541
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name(1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESC[C@@H]1NCCN2C(=O)c3c(cc(Br)cc3C(F)(F)F)[C@H]12
InChIInChI=1S/C13H12BrF3N2O/c1-6-11-8-4-7(14)5-9(13(15,16)17)10(8)12(20)19(11)3-2-18-6/h4-6,11,18H,2-3H2,1H3/t6-,11-/m0/s1
InChIKeyAVIBPIILXVNQLC-KGFZYKRKSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911541) is (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is C[C@@H]1NCCN2C(=O)c3c(cc(Br)cc3C(F)(F)F)[C@H]12.
What is the InChIKey of (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is AVIBPIILXVNQLC-KGFZYKRKSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c1-6-11-8-4-7(14)5-9(13(15,16)17)10(8)12(20)19(11)3-2-18-6/h4-6,11,18H,2-3H2,1H3/t6-,11-/m0/s1.
What are the key properties of (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 349.15 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bR)-9-bromo-1-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).