2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C19H17IN2O2 — CID 134419783

IUPAC2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(c1ccccc1)N1CC(=O)N2CCc3ccc(I)cc3C2C1
InChIInChI=1S/C19H17IN2O2/c20-15-7-6-13-8-9-22-17(16(13)10-15)11-21(12-18(22)23)19(24)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2
InChIKeyKGOTZDHSAZXVQG-UHFFFAOYSA-N
MW432.26 g/mol
LogP2.87
Rot. Bonds1

About 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 134419783) has the molecular formula C19H17IN2O2 and a molecular weight of 432.26 g/mol. Its IUPAC name is 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID134419783
Molecular FormulaC19H17IN2O2
Molecular Weight432.26 g/mol
Exact Mass432.03
IUPAC Name2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(c1ccccc1)N1CC(=O)N2CCc3ccc(I)cc3C2C1
InChIInChI=1S/C19H17IN2O2/c20-15-7-6-13-8-9-22-17(16(13)10-15)11-21(12-18(22)23)19(24)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2
InChIKeyKGOTZDHSAZXVQG-UHFFFAOYSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

10-chloro-2-(3-methoxybenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110294818
2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547384
2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547382
(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 95802899
(11bR)-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711401
phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 13368687
(11bS)-2-(3,3-diphenylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711390
2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992
(11bR)-2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51419535
2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46885790
2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110633044
4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile
CID 118710027

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 134419783) is 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(c1ccccc1)N1CC(=O)N2CCc3ccc(I)cc3C2C1.
What is the InChIKey of 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is KGOTZDHSAZXVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O2/c20-15-7-6-13-8-9-22-17(16(13)10-15)11-21(12-18(22)23)19(24)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2.
What are the key properties of 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 432.26 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 134419783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).