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

C15H18BrNO2 — CID 79086679

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1CN2CCCC2CO1
InChIInChI=1S/C15H18BrNO2/c16-12-4-1-3-11(7-12)8-14(18)15-9-17-6-2-5-13(17)10-19-15/h1,3-4,7,13,15H,2,5-6,8-10H2
InChIKeySFFBDFOJUOKOGA-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.42
Rot. Bonds3

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone (PubChem CID 79086679) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 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-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone
PubChem CID79086679
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1CN2CCCC2CO1
InChIInChI=1S/C15H18BrNO2/c16-12-4-1-3-11(7-12)8-14(18)15-9-17-6-2-5-13(17)10-19-15/h1,3-4,7,13,15H,2,5-6,8-10H2
InChIKeySFFBDFOJUOKOGA-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(3-bromophenyl)ethanone?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone (CID 79086679) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)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-(3-bromophenyl)ethanone?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone is O=C(Cc1cccc(Br)c1)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-(3-bromophenyl)ethanone?
The InChIKey is SFFBDFOJUOKOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-12-4-1-3-11(7-12)8-14(18)15-9-17-6-2-5-13(17)10-19-15/h1,3-4,7,13,15H,2,5-6,8-10H2.
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-(3-bromophenyl)ethanone?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone has a molecular weight of 324.22 g/mol, XLogP of 2.42, 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-(3-bromophenyl)ethanone is sourced from PubChem (CID 79086679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).