(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

C12H13ClN2O — CID 24826788

IUPAC(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESO=C1c2c(Cl)cccc2C[C@@H]2CNCCN12
InChIInChI=1S/C12H13ClN2O/c13-10-3-1-2-8-6-9-7-14-4-5-15(9)12(16)11(8)10/h1-3,9,14H,4-7H2/t9-/m1/s1
InChIKeyMRSMCAHWRPSCMM-SECBINFHSA-N
MW236.70 g/mol
LogP1.31
Rot. Bonds

About (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 24826788) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID24826788
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESO=C1c2c(Cl)cccc2C[C@@H]2CNCCN12
InChIInChI=1S/C12H13ClN2O/c13-10-3-1-2-8-6-9-7-14-4-5-15(9)12(16)11(8)10/h1-3,9,14H,4-7H2/t9-/m1/s1
InChIKeyMRSMCAHWRPSCMM-SECBINFHSA-N
XLogP1.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 24826788) is (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is O=C1c2c(Cl)cccc2C[C@@H]2CNCCN12.
What is the InChIKey of (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is MRSMCAHWRPSCMM-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-10-3-1-2-8-6-9-7-14-4-5-15(9)12(16)11(8)10/h1-3,9,14H,4-7H2/t9-/m1/s1.
What are the key properties of (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 236.70 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 24826788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).