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Molecule
2-Benzoyl-1,2,3,6,7,11B-Hexahydro-4H-Pyrazino[2,1-A]Isoquinolin-4-One
CAS: 54761-87-4 · C19H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54761-87-4
- Molecular Formula
- C19H18N2O2
- Molecular Mass
- 306.36 g/mol
Identifiers
CAS Registry Number
54761-87-4
SMILES
O=C(c1ccccc1)N1CC(=O)N2CCc3ccccc3C2C1
InChI Key
XEYCCEDRIDKXEV-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2
Names and Synonyms
- 2-Benzoyl-1,2,3,6,7,11B-Hexahydro-4H-Pyrazino[2,1-A]Isoquinolin-4-One Systematic Name
- 4H-Pyrazino[2,1-a]isoquinolin-4-one, 2-benzoyl-1,2,3,6,7,11b-hexahydro- Synonym
- 2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one Synonym
- S 77078 Synonym
- 2-Benzoyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one Synonym
- 2-Benzoyl-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.36 g/mol | CAS Common Chemistry |
| 306.365 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)N2CC(=O)N3CCC=4C=CC=CC4C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XEYCCEDRIDKXEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 2.2684000000000006 | RDKit |
| 2.2684 | RDKit | |
| Molar Refractivity | 86.94550000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 306.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 306.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18N2O2.
