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

C13H16BrNO2S — CID 56820517

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCOC2CCCCC21
InChIInChI=1S/C13H16BrNO2S/c14-9-7-12(18-8-9)13(16)15-5-6-17-11-4-2-1-3-10(11)15/h7-8,10-11H,1-6H2
InChIKeyJZBUSVLVIUIYSZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.29
Rot. Bonds1

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone (PubChem CID 56820517) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone
PubChem CID56820517
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCOC2CCCCC21
InChIInChI=1S/C13H16BrNO2S/c14-9-7-12(18-8-9)13(16)15-5-6-17-11-4-2-1-3-10(11)15/h7-8,10-11H,1-6H2
InChIKeyJZBUSVLVIUIYSZ-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone (CID 56820517) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone is O=C(c1cc(Br)cs1)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone?
The InChIKey is JZBUSVLVIUIYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-9-7-12(18-8-9)13(16)15-5-6-17-11-4-2-1-3-10(11)15/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-(4-bromothiophen-2-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone has a molecular weight of 330.25 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-bromothiophen-2-yl)methanone is sourced from PubChem (CID 56820517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).