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

C20H19ClN2O2 — CID 14547381

IUPAC2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C20H19ClN2O2/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,3,5,11-13H2
InChIKeyCWOZOZHJFRWAFJ-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.31
Rot. Bonds1

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

2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547381) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547381
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C20H19ClN2O2/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,3,5,11-13H2
InChIKeyCWOZOZHJFRWAFJ-UHFFFAOYSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547381) is 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is O=C(c1ccc(Cl)cc1)N1CC(=O)N2CCCc3ccccc3C2C1.
What is the InChIKey of 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is CWOZOZHJFRWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/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,3,5,11-13H2.
What are the key properties of 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 354.84 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).