1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

C14H22N4O2 — CID 79087545

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C14H22N4O2/c1-10(2)18-14(15-9-16-18)6-12(19)13-7-17-5-3-4-11(17)8-20-13/h9-11,13H,3-8H2,1-2H3
InChIKeyCPGNLYFTUZRROF-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.83
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 79087545) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID79087545
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C14H22N4O2/c1-10(2)18-14(15-9-16-18)6-12(19)13-7-17-5-3-4-11(17)8-20-13/h9-11,13H,3-8H2,1-2H3
InChIKeyCPGNLYFTUZRROF-UHFFFAOYSA-N
XLogP0.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 79744117
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4-propylmorpholin-2-yl)ethanone
CID 79669620
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869346
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114641341
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 79087358
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981552
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-one
CID 79087739
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
CID 113326855
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793495
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 79088013
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 79086673
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-methylbutan-1-one
CID 79446491

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 79087545) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is CC(C)n1ncnc1CC(=O)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is CPGNLYFTUZRROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10(2)18-14(15-9-16-18)6-12(19)13-7-17-5-3-4-11(17)8-20-13/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 278.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 79087545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).