(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde

C14H14ClF3N2O2 — CID 158683550

IUPAC(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde
SMILESO=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12.O=CC(F)(F)F
InChIInChI=1S/C12H13ClN2O.C2HF3O/c13-9-2-1-8-5-10-7-14-3-4-15(10)12(16)11(8)6-9;3-2(4,5)1-6/h1-2,6,10,14H,3-5,7H2;1H/t10-;/m1./s1
InChIKeyIFLCOTVORFQVNQ-HNCPQSOCSA-N
MW334.73 g/mol
LogP2.06
Rot. Bonds

About (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde

(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158683550) has the molecular formula C14H14ClF3N2O2 and a molecular weight of 334.73 g/mol. Its IUPAC name is (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde
PubChem CID158683550
Molecular FormulaC14H14ClF3N2O2
Molecular Weight334.73 g/mol
Exact Mass334.07
IUPAC Name(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde
SMILESO=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12.O=CC(F)(F)F
InChIInChI=1S/C12H13ClN2O.C2HF3O/c13-9-2-1-8-5-10-7-14-3-4-15(10)12(16)11(8)6-9;3-2(4,5)1-6/h1-2,6,10,14H,3-5,7H2;1H/t10-;/m1./s1
InChIKeyIFLCOTVORFQVNQ-HNCPQSOCSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 68689145
7-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 68689133
8-chloro-7-fluoro-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
CID 162434263
2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 172597247
(8aS)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 172597248
(11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
CID 68690754
(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
CID 68690529
7,8-dichloro-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
CID 162434303
8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 166935669
(11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
CID 68689428
1-(3-chlorophenyl)piperazine-2-carbaldehyde
CID 174390432
10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
CID 71071966

Frequently Asked Questions

What is the IUPAC name of (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde (CID 158683550) is (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde is O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12.O=CC(F)(F)F.
What is the InChIKey of (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is IFLCOTVORFQVNQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H13ClN2O.C2HF3O/c13-9-2-1-8-5-10-7-14-3-4-15(10)12(16)11(8)6-9;3-2(4,5)1-6/h1-2,6,10,14H,3-5,7H2;1H/t10-;/m1./s1.
What are the key properties of (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde?
(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 334.73 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158683550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).