(10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride

C17H20ClF3N2O2 — CID 11485713

IUPAC(10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(cc(OCC3CCC3)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIInChI=1S/C17H19F3N2O2.ClH/c18-17(19,20)13-7-11(24-9-10-2-1-3-10)6-12-14-8-21-4-5-22(14)16(23)15(12)13;/h6-7,10,14,21H,1-5,8-9H2;1H/t14-;/m0./s1
InChIKeyTUNJZUZGODVQJD-UQKRIMTDSA-N
MW376.81 g/mol
LogP3.41
Rot. Bonds3

About (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride

(10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (PubChem CID 11485713) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.

Molecular Properties

Compound Name(10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
PubChem CID11485713
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name(10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(cc(OCC3CCC3)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIInChI=1S/C17H19F3N2O2.ClH/c18-17(19,20)13-7-11(24-9-10-2-1-3-10)6-12-14-8-21-4-5-22(14)16(23)15(12)13;/h6-7,10,14,21H,1-5,8-9H2;1H/t14-;/m0./s1
InChIKeyTUNJZUZGODVQJD-UQKRIMTDSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The IUPAC name of (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (CID 11485713) is (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.
What is the SMILES notation for (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The canonical SMILES for (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is Cl.O=C1c2c(cc(OCC3CCC3)cc2C(F)(F)F)[C@@H]2CNCCN12.
What is the InChIKey of (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The InChIKey is TUNJZUZGODVQJD-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H19F3N2O2.ClH/c18-17(19,20)13-7-11(24-9-10-2-1-3-10)6-12-14-8-21-4-5-22(14)16(23)15(12)13;/h6-7,10,14,21H,1-5,8-9H2;1H/t14-;/m0./s1.
What are the key properties of (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
(10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride has a molecular weight of 376.81 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is sourced from PubChem (CID 11485713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).