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

C14H15F3N2O2 — CID 58911522

IUPAC(10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCc1cc(OC(F)(F)F)c2c(c1)[C@H]1CNCCN1C2=O
InChIInChI=1S/C14H15F3N2O2/c1-2-8-5-9-10-7-18-3-4-19(10)13(20)12(9)11(6-8)21-14(15,16)17/h5-6,10,18H,2-4,7H2,1H3/t10-/m1/s1
InChIKeyKANAAJVHJNSQTD-SNVBAGLBSA-N
MW300.28 g/mol
LogP2.25
Rot. Bonds2

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

(10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911522) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911522
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCc1cc(OC(F)(F)F)c2c(c1)[C@H]1CNCCN1C2=O
InChIInChI=1S/C14H15F3N2O2/c1-2-8-5-9-10-7-18-3-4-19(10)13(20)12(9)11(6-8)21-14(15,16)17/h5-6,10,18H,2-4,7H2,1H3/t10-/m1/s1
InChIKeyKANAAJVHJNSQTD-SNVBAGLBSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911522) is (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CCc1cc(OC(F)(F)F)c2c(c1)[C@H]1CNCCN1C2=O.
What is the InChIKey of (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is KANAAJVHJNSQTD-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-8-5-9-10-7-18-3-4-19(10)13(20)12(9)11(6-8)21-14(15,16)17/h5-6,10,18H,2-4,7H2,1H3/t10-/m1/s1.
What are the key properties of (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 300.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).