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

C21H22N2O2 — CID 14547382

IUPAC2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESCc1ccc(C(=O)N2CC(=O)N3CCCc4ccccc4C3C2)cc1
InChIInChI=1S/C21H22N2O2/c1-15-8-10-17(11-9-15)21(25)22-13-19-18-7-3-2-5-16(18)6-4-12-23(19)20(24)14-22/h2-3,5,7-11,19H,4,6,12-14H2,1H3
InChIKeyWXXMRNMMHCMTAG-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.97
Rot. Bonds1

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

2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547382) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547382
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESCc1ccc(C(=O)N2CC(=O)N3CCCc4ccccc4C3C2)cc1
InChIInChI=1S/C21H22N2O2/c1-15-8-10-17(11-9-15)21(25)22-13-19-18-7-3-2-5-16(18)6-4-12-23(19)20(24)14-22/h2-3,5,7-11,19H,4,6,12-14H2,1H3
InChIKeyWXXMRNMMHCMTAG-UHFFFAOYSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547384
7,7-dimethyl-2-(4-methylbenzoyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424271
(12bS)-2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 73415932
(11bR)-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711401
2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 134419783
2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110355022
2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992
phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 13368687
(11bR)-2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 89398666
(11bS)-2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 66549522
2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46916809
(11bR)-2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51419535

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547382) is 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is Cc1ccc(C(=O)N2CC(=O)N3CCCc4ccccc4C3C2)cc1.
What is the InChIKey of 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is WXXMRNMMHCMTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-8-10-17(11-9-15)21(25)22-13-19-18-7-3-2-5-16(18)6-4-12-23(19)20(24)14-22/h2-3,5,7-11,19H,4,6,12-14H2,1H3.
What are the key properties of 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 334.42 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).