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

C20H21N3O2 — CID 14547384

IUPAC2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESNc1ccc(C(=O)N2CC(=O)N3CCCc4ccccc4C3C2)cc1
InChIInChI=1S/C20H21N3O2/c21-16-9-7-15(8-10-16)20(25)22-12-18-17-6-2-1-4-14(17)5-3-11-23(18)19(24)13-22/h1-2,4,6-10,18H,3,5,11-13,21H2
InChIKeyYTHMXIWJTQUKFU-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.24
Rot. Bonds1

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

2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547384) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547384
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESNc1ccc(C(=O)N2CC(=O)N3CCCc4ccccc4C3C2)cc1
InChIInChI=1S/C20H21N3O2/c21-16-9-7-15(8-10-16)20(25)22-12-18-17-6-2-1-4-14(17)5-3-11-23(18)19(24)13-22/h1-2,4,6-10,18H,3,5,11-13,21H2
InChIKeyYTHMXIWJTQUKFU-UHFFFAOYSA-N
XLogP2.24
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547384) is 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is Nc1ccc(C(=O)N2CC(=O)N3CCCc4ccccc4C3C2)cc1.
What is the InChIKey of 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is YTHMXIWJTQUKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-16-9-7-15(8-10-16)20(25)22-12-18-17-6-2-1-4-14(17)5-3-11-23(18)19(24)13-22/h1-2,4,6-10,18H,3,5,11-13,21H2.
What are the key properties of 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 335.41 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).