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

C15H18N2O2 — CID 14547369

IUPAC2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESCC(=O)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C15H18N2O2/c1-11(18)16-9-14-13-7-3-2-5-12(13)6-4-8-17(14)15(19)10-16/h2-3,5,7,14H,4,6,8-10H2,1H3
InChIKeyPTBXSWTYQISBTJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.36
Rot. Bonds

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

2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547369) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547369
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESCC(=O)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C15H18N2O2/c1-11(18)16-9-14-13-7-3-2-5-12(13)6-4-8-17(14)15(19)10-16/h2-3,5,7,14H,4,6,8-10H2,1H3
InChIKeyPTBXSWTYQISBTJ-UHFFFAOYSA-N
XLogP1.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547369) is 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is CC(=O)N1CC(=O)N2CCCc3ccccc3C2C1.
What is the InChIKey of 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is PTBXSWTYQISBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(18)16-9-14-13-7-3-2-5-12(13)6-4-8-17(14)15(19)10-16/h2-3,5,7,14H,4,6,8-10H2,1H3.
What are the key properties of 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 258.32 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).