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

C21H28N2O2 — CID 14547374

IUPAC2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(C1CCCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C21H28N2O2/c24-20-15-22(21(25)17-9-3-1-2-4-10-17)14-19-18-12-6-5-8-16(18)11-7-13-23(19)20/h5-6,8,12,17,19H,1-4,7,9-11,13-15H2
InChIKeyAANSDXGWIIGJNI-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.32
Rot. Bonds1

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

2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547374) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547374
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(C1CCCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C21H28N2O2/c24-20-15-22(21(25)17-9-3-1-2-4-10-17)14-19-18-12-6-5-8-16(18)11-7-13-23(19)20/h5-6,8,12,17,19H,1-4,7,9-11,13-15H2
InChIKeyAANSDXGWIIGJNI-UHFFFAOYSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one with MolForge

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Related Compounds

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CID 25138058
(2S)-2-amino-2-cyclohexyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 23646027
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
1-Cycloheptyl-3-(2-fluorophenyl)-4-isopropylpiperazine-2,5-dione
CID 3244804
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CID 44358443
Didehydro praziquantel
CID 20345828
1-Cycloheptyl-3-(4-fluorophenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 3292138

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547374) is 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is O=C(C1CCCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1.
What is the InChIKey of 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is AANSDXGWIIGJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20-15-22(21(25)17-9-3-1-2-4-10-17)14-19-18-12-6-5-8-16(18)11-7-13-23(19)20/h5-6,8,12,17,19H,1-4,7,9-11,13-15H2.
What are the key properties of 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 340.47 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).