(4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C14H21N3O2 — CID 129446161

IUPAC(4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCOc1cncc(N2CCO[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C14H21N3O2/c1-2-18-14-10-15-9-13(16-14)17-7-8-19-12-6-4-3-5-11(12)17/h9-12H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyNNVQSMLEUHOZBG-NEPJUHHUSA-N
MW263.34 g/mol
LogP2.02
Rot. Bonds3

About (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 129446161) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID129446161
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCOc1cncc(N2CCO[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C14H21N3O2/c1-2-18-14-10-15-9-13(16-14)17-7-8-19-12-6-4-3-5-11(12)17/h9-12H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyNNVQSMLEUHOZBG-NEPJUHHUSA-N
XLogP2.02
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66467559
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylic acid
CID 66449301
2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane
CID 116638703
[6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazin-2-yl]hydrazine
CID 80901213
2-[4-(6-ethoxypyrazin-2-yl)morpholin-2-yl]acetic acid
CID 66435962
2-(4-bromopiperidin-1-yl)-6-ethoxypyrazine
CID 80674111
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-ethoxy-N-methyl-1,3,5-triazin-2-amine
CID 80790608
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)pyrazin-2-amine
CID 80653626
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-methylpyridin-4-amine
CID 83265140
N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62289596
5-[(3R)-1-(6-ethoxypyrazin-2-yl)piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 97119091
cyclopropyl-[4-(6-ethoxypyrazin-2-yl)-1,4-diazepan-1-yl]methanone
CID 133499195

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 129446161) is (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CCOc1cncc(N2CCO[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is NNVQSMLEUHOZBG-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-18-14-10-15-9-13(16-14)17-7-8-19-12-6-4-3-5-11(12)17/h9-12H,2-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 263.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 129446161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).