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

C15H17F3N2O — CID 58911614

IUPAC(1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCC(C)[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIInChI=1S/C15H17F3N2O/c1-8(2)12-13-9-4-3-5-10(15(16,17)18)11(9)14(21)20(13)7-6-19-12/h3-5,8,12-13,19H,6-7H2,1-2H3/t12-,13+/m0/s1
InChIKeyCOGPOHNYMSKUAY-QWHCGFSZSA-N
MW298.31 g/mol
LogP2.83
Rot. Bonds1

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

(1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911614) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911614
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCC(C)[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIInChI=1S/C15H17F3N2O/c1-8(2)12-13-9-4-3-5-10(15(16,17)18)11(9)14(21)20(13)7-6-19-12/h3-5,8,12-13,19H,6-7H2,1-2H3/t12-,13+/m0/s1
InChIKeyCOGPOHNYMSKUAY-QWHCGFSZSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911614) is (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CC(C)[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12.
What is the InChIKey of (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is COGPOHNYMSKUAY-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-8(2)12-13-9-4-3-5-10(15(16,17)18)11(9)14(21)20(13)7-6-19-12/h3-5,8,12-13,19H,6-7H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 298.31 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).