1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

C18H27N5O2 — CID 56796911

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2cnccn2)CC1)N1CCOC2CCCCC21
InChIInChI=1S/C18H27N5O2/c24-18(23-11-12-25-16-4-2-1-3-15(16)23)14-21-7-9-22(10-8-21)17-13-19-5-6-20-17/h5-6,13,15-16H,1-4,7-12,14H2
InChIKeyTXFYJFXCCZFHPE-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.77
Rot. Bonds3

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (PubChem CID 56796911) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
PubChem CID56796911
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2cnccn2)CC1)N1CCOC2CCCCC21
InChIInChI=1S/C18H27N5O2/c24-18(23-11-12-25-16-4-2-1-3-15(16)23)14-21-7-9-22(10-8-21)17-13-19-5-6-20-17/h5-6,13,15-16H,1-4,7-12,14H2
InChIKeyTXFYJFXCCZFHPE-UHFFFAOYSA-N
XLogP0.77
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (CID 56796911) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2cnccn2)CC1)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is TXFYJFXCCZFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-18(23-11-12-25-16-4-2-1-3-15(16)23)14-21-7-9-22(10-8-21)17-13-19-5-6-20-17/h5-6,13,15-16H,1-4,7-12,14H2.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 345.45 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 56796911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).