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

C13H18BrNOS — CID 48542146

IUPAC4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESBrc1ccc(CN2CCOC3CCCCC32)s1
InChIInChI=1S/C13H18BrNOS/c14-13-6-5-10(17-13)9-15-7-8-16-12-4-2-1-3-11(12)15/h5-6,11-12H,1-4,7-9H2
InChIKeyROBIAHQOOFDVPX-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.65
Rot. Bonds2

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

4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 48542146) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID48542146
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESBrc1ccc(CN2CCOC3CCCCC32)s1
InChIInChI=1S/C13H18BrNOS/c14-13-6-5-10(17-13)9-15-7-8-16-12-4-2-1-3-11(12)15/h5-6,11-12H,1-4,7-9H2
InChIKeyROBIAHQOOFDVPX-UHFFFAOYSA-N
XLogP3.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

N-[[5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)thiophen-2-yl]methyl]propan-2-amine
CID 107556334
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-amine
CID 79772048
1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273179
1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678151
2-(2-bromoethyl)-1-[(5-bromothiophen-2-yl)methyl]piperidine
CID 80671588
[(2S)-1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 78942538
4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 113228500
4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 54979617
1-[(5-bromothiophen-2-yl)methyl]-2-propylpiperidine
CID 83062360
[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927224
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 48542146) is 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Brc1ccc(CN2CCOC3CCCCC32)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is ROBIAHQOOFDVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c14-13-6-5-10(17-13)9-15-7-8-16-12-4-2-1-3-11(12)15/h5-6,11-12H,1-4,7-9H2.
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 316.26 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 48542146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).