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

C18H15F4N3O — CID 71086146

IUPAC9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESO=C1c2c(cc(Nc3ccccc3F)cc2C(F)(F)F)C2CNCCN12
InChIInChI=1S/C18H15F4N3O/c19-13-3-1-2-4-14(13)24-10-7-11-15-9-23-5-6-25(15)17(26)16(11)12(8-10)18(20,21)22/h1-4,7-8,15,23-24H,5-6,9H2
InChIKeyISROQNPGMSHXOI-UHFFFAOYSA-N
MW365.33 g/mol
LogP3.69
Rot. Bonds2

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

9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 71086146) has the molecular formula C18H15F4N3O and a molecular weight of 365.33 g/mol. Its IUPAC name is 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID71086146
Molecular FormulaC18H15F4N3O
Molecular Weight365.33 g/mol
Exact Mass365.12
IUPAC Name9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESO=C1c2c(cc(Nc3ccccc3F)cc2C(F)(F)F)C2CNCCN12
InChIInChI=1S/C18H15F4N3O/c19-13-3-1-2-4-14(13)24-10-7-11-15-9-23-5-6-25(15)17(26)16(11)12(8-10)18(20,21)22/h1-4,7-8,15,23-24H,5-6,9H2
InChIKeyISROQNPGMSHXOI-UHFFFAOYSA-N
XLogP3.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 71086146) is 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is O=C1c2c(cc(Nc3ccccc3F)cc2C(F)(F)F)C2CNCCN12.
What is the InChIKey of 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is ISROQNPGMSHXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O/c19-13-3-1-2-4-14(13)24-10-7-11-15-9-23-5-6-25(15)17(26)16(11)12(8-10)18(20,21)22/h1-4,7-8,15,23-24H,5-6,9H2.
What are the key properties of 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 365.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoroanilino)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 71086146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).