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

C12H14BrNO2S — CID 79595074

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
SMILESO=C(c1cscc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C12H14BrNO2S/c13-10-7-17-6-9(10)12(15)11-4-14-3-1-2-8(14)5-16-11/h6-8,11H,1-5H2
InChIKeyDEHZZNPLLWNHIY-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.56
Rot. Bonds2

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone (PubChem CID 79595074) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
PubChem CID79595074
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
SMILESO=C(c1cscc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C12H14BrNO2S/c13-10-7-17-6-9(10)12(15)11-4-14-3-1-2-8(14)5-16-11/h6-8,11H,1-5H2
InChIKeyDEHZZNPLLWNHIY-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone (CID 79595074) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone is O=C(c1cscc1Br)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone?
The InChIKey is DEHZZNPLLWNHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-10-7-17-6-9(10)12(15)11-4-14-3-1-2-8(14)5-16-11/h6-8,11H,1-5H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone has a molecular weight of 316.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone is sourced from PubChem (CID 79595074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).