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

C19H18ClF3N2O — CID 68690647

IUPAC(4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(cccc2C(F)(F)F)[C@@H]2CNC[C@H](Cc3ccccc3)N12
InChIInChI=1S/C19H17F3N2O.ClH/c20-19(21,22)15-8-4-7-14-16-11-23-10-13(24(16)18(25)17(14)15)9-12-5-2-1-3-6-12;/h1-8,13,16,23H,9-11H2;1H/t13-,16-;/m0./s1
InChIKeyYXLRIMGVKVHQLG-LINSIKMZSA-N
MW382.81 g/mol
LogP3.84
Rot. Bonds2

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

(4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (PubChem CID 68690647) has the molecular formula C19H18ClF3N2O and a molecular weight of 382.81 g/mol. Its IUPAC name is (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.

Molecular Properties

Compound Name(4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
PubChem CID68690647
Molecular FormulaC19H18ClF3N2O
Molecular Weight382.81 g/mol
Exact Mass382.11
IUPAC Name(4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(cccc2C(F)(F)F)[C@@H]2CNC[C@H](Cc3ccccc3)N12
InChIInChI=1S/C19H17F3N2O.ClH/c20-19(21,22)15-8-4-7-14-16-11-23-10-13(24(16)18(25)17(14)15)9-12-5-2-1-3-6-12;/h1-8,13,16,23H,9-11H2;1H/t13-,16-;/m0./s1
InChIKeyYXLRIMGVKVHQLG-LINSIKMZSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The IUPAC name of (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (CID 68690647) is (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.
What is the SMILES notation for (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The canonical SMILES for (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is Cl.O=C1c2c(cccc2C(F)(F)F)[C@@H]2CNC[C@H](Cc3ccccc3)N12.
What is the InChIKey of (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The InChIKey is YXLRIMGVKVHQLG-LINSIKMZSA-N. The full InChI is InChI=1S/C19H17F3N2O.ClH/c20-19(21,22)15-8-4-7-14-16-11-23-10-13(24(16)18(25)17(14)15)9-12-5-2-1-3-6-12;/h1-8,13,16,23H,9-11H2;1H/t13-,16-;/m0./s1.
What are the key properties of (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
(4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride has a molecular weight of 382.81 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is sourced from PubChem (CID 68690647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).