2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

C19H26N2O2 — CID 14547371

IUPAC2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESCCCCCC(=O)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C19H26N2O2/c1-2-3-4-11-18(22)20-13-17-16-10-6-5-8-15(16)9-7-12-21(17)19(23)14-20/h5-6,8,10,17H,2-4,7,9,11-14H2,1H3
InChIKeyYNJFMHSIUVOWRG-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.92
Rot. Bonds4

About 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547371) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547371
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESCCCCCC(=O)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C19H26N2O2/c1-2-3-4-11-18(22)20-13-17-16-10-6-5-8-15(16)9-7-12-21(17)19(23)14-20/h5-6,8,10,17H,2-4,7,9,11-14H2,1H3
InChIKeyYNJFMHSIUVOWRG-UHFFFAOYSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547371) is 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is CCCCCC(=O)N1CC(=O)N2CCCc3ccccc3C2C1.
What is the InChIKey of 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is YNJFMHSIUVOWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-3-4-11-18(22)20-13-17-16-10-6-5-8-15(16)9-7-12-21(17)19(23)14-20/h5-6,8,10,17H,2-4,7,9,11-14H2,1H3.
What are the key properties of 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 314.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexanoyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).