(11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

C12H13ClN2O — CID 58911604

IUPAC(11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESO=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12
InChIInChI=1S/C12H13ClN2O/c13-9-1-2-11-8(5-9)6-10-7-14-3-4-15(10)12(11)16/h1-2,5,10,14H,3-4,6-7H2/t10-/m1/s1
InChIKeySEPQVNVDUYDVKG-SNVBAGLBSA-N
MW236.70 g/mol
LogP1.31
Rot. Bonds

About (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

(11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 58911604) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID58911604
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESO=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12
InChIInChI=1S/C12H13ClN2O/c13-9-1-2-11-8(5-9)6-10-7-14-3-4-15(10)12(11)16/h1-2,5,10,14H,3-4,6-7H2/t10-/m1/s1
InChIKeySEPQVNVDUYDVKG-SNVBAGLBSA-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

Analyze (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one with MolForge

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Related Compounds

Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-, hydrochloride (1:1)
CID 11243536
3-Chloro-N-(3-quinuclidinyl)benzamide
CID 2802540
1-(3-Chlorobenzoyl)piperazine
CID 1074765
PNU-282987 free base
CID 9795278
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886
7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 18672397
1-(4-Chlorobenzoyl)piperazine
CID 4101484
(13aS)-11-chloro-10-iodo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168280199
4-[(4-Chloro-phenyl)-piperazin-1-yl-methyl]-N,N-diethyl-benzamide
CID 10786358
(3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11148641
(11aR)-8-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11151653
(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11171955

Frequently Asked Questions

What is the IUPAC name of (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 58911604) is (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is O=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12.
What is the InChIKey of (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is SEPQVNVDUYDVKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-9-1-2-11-8(5-9)6-10-7-14-3-4-15(10)12(11)16/h1-2,5,10,14H,3-4,6-7H2/t10-/m1/s1.
What are the key properties of (11aR)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-9-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)-9-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 58911604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).