2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone

C13H16ClN3O2 — CID 103803711

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone
SMILESO=C(c1cnc(Cl)cn1)N1CCOC2CCCCC21
InChIInChI=1S/C13H16ClN3O2/c14-12-8-15-9(7-16-12)13(18)17-5-6-19-11-4-2-1-3-10(11)17/h7-8,10-11H,1-6H2
InChIKeyITCPKUCJRLYMRA-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.91
Rot. Bonds1

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone (PubChem CID 103803711) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone
PubChem CID103803711
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone
SMILESO=C(c1cnc(Cl)cn1)N1CCOC2CCCCC21
InChIInChI=1S/C13H16ClN3O2/c14-12-8-15-9(7-16-12)13(18)17-5-6-19-11-4-2-1-3-10(11)17/h7-8,10-11H,1-6H2
InChIKeyITCPKUCJRLYMRA-UHFFFAOYSA-N
XLogP1.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloropyrazin-2-yl)methanone
CID 107257889
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(ethylamino)pyrazin-2-yl]methanone
CID 107375243
(5-chloropyrazin-2-yl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 107372202
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-bromo-3-pyridinyl)methanone
CID 66462936
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 129370154
(5-chloropyrazin-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107257609
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
CID 119999024
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 94750784
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 94487582

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone (CID 103803711) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone is O=C(c1cnc(Cl)cn1)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone?
The InChIKey is ITCPKUCJRLYMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-12-8-15-9(7-16-12)13(18)17-5-6-19-11-4-2-1-3-10(11)17/h7-8,10-11H,1-6H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone has a molecular weight of 281.74 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone is sourced from PubChem (CID 103803711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).