(1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride

C15H18ClF3N2O — CID 68691991

IUPAC(1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCC(C)[C@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]12.Cl
InChIInChI=1S/C15H17F3N2O.ClH/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;1H/t12-,13+;/m1./s1
InChIKeyPNDKEEWPNQHKBO-KZCZEQIWSA-N
MW334.77 g/mol
LogP3.25
Rot. Bonds1

About (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride

(1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (PubChem CID 68691991) has the molecular formula C15H18ClF3N2O and a molecular weight of 334.77 g/mol. Its IUPAC name is (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
PubChem CID68691991
Molecular FormulaC15H18ClF3N2O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name(1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCC(C)[C@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]12.Cl
InChIInChI=1S/C15H17F3N2O.ClH/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;1H/t12-,13+;/m1./s1
InChIKeyPNDKEEWPNQHKBO-KZCZEQIWSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The IUPAC name of (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (CID 68691991) is (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.
What is the SMILES notation for (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The canonical SMILES for (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is CC(C)[C@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]12.Cl.
What is the InChIKey of (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The InChIKey is PNDKEEWPNQHKBO-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H17F3N2O.ClH/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;1H/t12-,13+;/m1./s1.
What are the key properties of (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
(1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride has a molecular weight of 334.77 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is sourced from PubChem (CID 68691991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).