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

C18H19F3N2O — CID 71071984

IUPAC9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESO=C1c2c(cc(C3=CCCCC3)cc2C(F)(F)F)C2CNCCN12
InChIInChI=1S/C18H19F3N2O/c19-18(20,21)14-9-12(11-4-2-1-3-5-11)8-13-15-10-22-6-7-23(15)17(24)16(13)14/h4,8-9,15,22H,1-3,5-7,10H2
InChIKeyVXSGNTRFCFLZKV-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.76
Rot. Bonds1

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

9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 71071984) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID71071984
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESO=C1c2c(cc(C3=CCCCC3)cc2C(F)(F)F)C2CNCCN12
InChIInChI=1S/C18H19F3N2O/c19-18(20,21)14-9-12(11-4-2-1-3-5-11)8-13-15-10-22-6-7-23(15)17(24)16(13)14/h4,8-9,15,22H,1-3,5-7,10H2
InChIKeyVXSGNTRFCFLZKV-UHFFFAOYSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 71071984) is 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is O=C1c2c(cc(C3=CCCCC3)cc2C(F)(F)F)C2CNCCN12.
What is the InChIKey of 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is VXSGNTRFCFLZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O/c19-18(20,21)14-9-12(11-4-2-1-3-5-11)8-13-15-10-22-6-7-23(15)17(24)16(13)14/h4,8-9,15,22H,1-3,5-7,10H2.
What are the key properties of 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 336.36 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexen-1-yl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 71071984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).