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

C20H26N2O2 — CID 70491169

IUPAC2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(C1CCCCC1)N1CC(=O)N2CCCC3C=CC=CC3=C2C1
InChIInChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,15-16H,1-3,6,8-10,12-14H2
InChIKeyGGLRVLPBALEJLC-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.03
Rot. Bonds1

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

2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 70491169) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID70491169
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(C1CCCCC1)N1CC(=O)N2CCCC3C=CC=CC3=C2C1
InChIInChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,15-16H,1-3,6,8-10,12-14H2
InChIKeyGGLRVLPBALEJLC-UHFFFAOYSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 70491169) is 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one is O=C(C1CCCCC1)N1CC(=O)N2CCCC3C=CC=CC3=C2C1.
What is the InChIKey of 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is GGLRVLPBALEJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,15-16H,1-3,6,8-10,12-14H2.
What are the key properties of 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 326.44 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-1,3,6,7,8,8a-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 70491169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).