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

C16H20Cl2N2O2 — CID 11175295

IUPAC(10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(Cl)cc(OCC3CCC3)cc2[C@@H]2CNCCN12
InChIInChI=1S/C16H19ClN2O2.ClH/c17-13-7-11(21-9-10-2-1-3-10)6-12-14-8-18-4-5-19(14)16(20)15(12)13;/h6-7,10,14,18H,1-5,8-9H2;1H/t14-;/m0./s1
InChIKeyVTQWFQNIBRLQTK-UQKRIMTDSA-N
MW343.25 g/mol
LogP3.04
Rot. Bonds3

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

(10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (PubChem CID 11175295) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.

Molecular Properties

Compound Name(10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
PubChem CID11175295
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name(10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCl.O=C1c2c(Cl)cc(OCC3CCC3)cc2[C@@H]2CNCCN12
InChIInChI=1S/C16H19ClN2O2.ClH/c17-13-7-11(21-9-10-2-1-3-10)6-12-14-8-18-4-5-19(14)16(20)15(12)13;/h6-7,10,14,18H,1-5,8-9H2;1H/t14-;/m0./s1
InChIKeyVTQWFQNIBRLQTK-UQKRIMTDSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(10bR)-9-(cyclobutylmethoxy)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 11485713
7-chloro-9-ethyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;ethene
CID 143031960
(10bR)-7-chloro-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11207650
(10bS)-7,8-dichloro-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 68687590
3-[3-chloro-5-(cyclobutylmethoxy)phenyl]pyrrolidine
CID 117418768
(10bR)-9-ethyl-7-(hydroxymethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-(hydroxymethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 160920259
(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 161449112
(3R)-3-[(3,4-dichlorophenoxy)methyl]piperidine
CID 26190720
(10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911522
(10bR)-9-ethyl-7-propan-2-ylsulfanyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propan-2-ylsulfanyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 158877938
8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 23456500
4-[[3-chloro-5-(cyclobutylmethoxy)phenyl]methyl]piperidine
CID 117474195

Frequently Asked Questions

What is the IUPAC name of (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The IUPAC name of (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride (CID 11175295) is (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride.
What is the SMILES notation for (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The canonical SMILES for (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is Cl.O=C1c2c(Cl)cc(OCC3CCC3)cc2[C@@H]2CNCCN12.
What is the InChIKey of (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
The InChIKey is VTQWFQNIBRLQTK-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H19ClN2O2.ClH/c17-13-7-11(21-9-10-2-1-3-10)6-12-14-8-18-4-5-19(14)16(20)15(12)13;/h6-7,10,14,18H,1-5,8-9H2;1H/t14-;/m0./s1.
What are the key properties of (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride?
(10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride has a molecular weight of 343.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride is sourced from PubChem (CID 11175295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).