3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one

C19H23N5O3 — CID 86286231

IUPAC3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one
SMILESO=C(CN1CCOc2ccccc2C1)N1CCN(c2ncc[nH]c2=O)CC1
InChIInChI=1S/C19H23N5O3/c25-17(14-22-11-12-27-16-4-2-1-3-15(16)13-22)23-7-9-24(10-8-23)18-19(26)21-6-5-20-18/h1-6H,7-14H2,(H,21,26)
InChIKeyPAZYWNXYONSKIJ-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.31
Rot. Bonds3

About 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one

3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one (PubChem CID 86286231) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one
PubChem CID86286231
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one
SMILESO=C(CN1CCOc2ccccc2C1)N1CCN(c2ncc[nH]c2=O)CC1
InChIInChI=1S/C19H23N5O3/c25-17(14-22-11-12-27-16-4-2-1-3-15(16)13-22)23-7-9-24(10-8-23)18-19(26)21-6-5-20-18/h1-6H,7-14H2,(H,21,26)
InChIKeyPAZYWNXYONSKIJ-UHFFFAOYSA-N
XLogP0.31
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 131925736
3-[4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-1H-pyrazin-2-one
CID 90648563
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 50959855
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
CID 118780145
(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 126432863
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrazin-2-one
CID 115650168
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97437450
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1H-pyrazin-2-one
CID 113243808

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one?
The IUPAC name of 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one (CID 86286231) is 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one is O=C(CN1CCOc2ccccc2C1)N1CCN(c2ncc[nH]c2=O)CC1.
What is the InChIKey of 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one?
The InChIKey is PAZYWNXYONSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-17(14-22-11-12-27-16-4-2-1-3-15(16)13-22)23-7-9-24(10-8-23)18-19(26)21-6-5-20-18/h1-6H,7-14H2,(H,21,26).
What are the key properties of 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one?
3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one has a molecular weight of 369.43 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 86286231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).