1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone

C15H17BrFNO2 — CID 79086673

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone
SMILESO=C(Cc1cc(F)ccc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C15H17BrFNO2/c16-13-4-3-11(17)6-10(13)7-14(19)15-8-18-5-1-2-12(18)9-20-15/h3-4,6,12,15H,1-2,5,7-9H2
InChIKeyYBMYRPMTEBVODG-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.56
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone (PubChem CID 79086673) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 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-bromo-5-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone
PubChem CID79086673
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone
SMILESO=C(Cc1cc(F)ccc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C15H17BrFNO2/c16-13-4-3-11(17)6-10(13)7-14(19)15-8-18-5-1-2-12(18)9-20-15/h3-4,6,12,15H,1-2,5,7-9H2
InChIKeyYBMYRPMTEBVODG-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)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-(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-(3-bromophenyl)ethanone
CID 79086679
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
2-(2-bromo-5-fluorophenyl)-1-(4-propylmorpholin-2-yl)ethanone
CID 79668927
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluoro-5-methylphenyl)methanone
CID 79704810
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
CID 79595074
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
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
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone
CID 82822027
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 79087743
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-chloro-5-fluorophenyl)ethanol
CID 102618123
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

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-bromo-5-fluorophenyl)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-bromo-5-fluorophenyl)ethanone (CID 79086673) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)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-bromo-5-fluorophenyl)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-bromo-5-fluorophenyl)ethanone is O=C(Cc1cc(F)ccc1Br)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-bromo-5-fluorophenyl)ethanone?
The InChIKey is YBMYRPMTEBVODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO2/c16-13-4-3-11(17)6-10(13)7-14(19)15-8-18-5-1-2-12(18)9-20-15/h3-4,6,12,15H,1-2,5,7-9H2.
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-bromo-5-fluorophenyl)ethanone?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone has a molecular weight of 342.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-bromo-5-fluorophenyl)ethanone is sourced from PubChem (CID 79086673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).