(10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

C12H13ClN2O2 — CID 11300712

IUPAC(10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCOc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C12H13ClN2O2/c1-17-11-8(13)3-2-7-9-6-14-4-5-15(9)12(16)10(7)11/h2-3,9,14H,4-6H2,1H3/t9-/m0/s1
InChIKeyJGMDYLOFCDBBNK-VIFPVBQESA-N
MW252.70 g/mol
LogP1.45
Rot. Bonds1

About (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

(10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 11300712) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID11300712
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name(10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCOc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C12H13ClN2O2/c1-17-11-8(13)3-2-7-9-6-14-4-5-15(9)12(16)10(7)11/h2-3,9,14H,4-6H2,1H3/t9-/m0/s1
InChIKeyJGMDYLOFCDBBNK-VIFPVBQESA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 11300712) is (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is COc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21.
What is the InChIKey of (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is JGMDYLOFCDBBNK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-11-8(13)3-2-7-9-6-14-4-5-15(9)12(16)10(7)11/h2-3,9,14H,4-6H2,1H3/t9-/m0/s1.
What are the key properties of (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 252.70 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-8-chloro-7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 11300712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).