3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

C12H16BrNOS — CID 106364187

IUPAC3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESBrc1csc(C2CNC3CCCC3CO2)c1
InChIInChI=1S/C12H16BrNOS/c13-9-4-12(16-7-9)11-5-14-10-3-1-2-8(10)6-15-11/h4,7-8,10-11,14H,1-3,5-6H2
InChIKeyCHIJHXWSHJRRGM-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.34
Rot. Bonds1

About 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (PubChem CID 106364187) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
PubChem CID106364187
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESBrc1csc(C2CNC3CCCC3CO2)c1
InChIInChI=1S/C12H16BrNOS/c13-9-4-12(16-7-9)11-5-14-10-3-1-2-8(10)6-15-11/h4,7-8,10-11,14H,1-3,5-6H2
InChIKeyCHIJHXWSHJRRGM-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364172
3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364254
3-(3,5-difluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364200
3-(3-bromophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364318
3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364176
3-(4-chlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364252
3-(3,5-difluorophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364310
2-(4-bromothiophen-2-yl)-5-methyl-1,4-oxazepane
CID 107355170
3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 114179159
3-naphthalen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364271
3-(3-chloro-4-fluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364274
5-benzyl-2-(4-bromothiophen-2-yl)morpholine
CID 107355140

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The IUPAC name of 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (CID 106364187) is 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is Brc1csc(C2CNC3CCCC3CO2)c1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The InChIKey is CHIJHXWSHJRRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-9-4-12(16-7-9)11-5-14-10-3-1-2-8(10)6-15-11/h4,7-8,10-11,14H,1-3,5-6H2.
What are the key properties of 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine has a molecular weight of 302.24 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is sourced from PubChem (CID 106364187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).