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

C12H16ClNOS — CID 106364176

IUPAC3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESClc1ccc(C2CNC3CCCC3CO2)s1
InChIInChI=1S/C12H16ClNOS/c13-12-5-4-11(16-12)10-6-14-9-3-1-2-8(9)7-15-10/h4-5,8-10,14H,1-3,6-7H2
InChIKeyQFPGYNQHOWTLKC-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.23
Rot. Bonds1

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

3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (PubChem CID 106364176) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
PubChem CID106364176
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESClc1ccc(C2CNC3CCCC3CO2)s1
InChIInChI=1S/C12H16ClNOS/c13-12-5-4-11(16-12)10-6-14-9-3-1-2-8(9)7-15-10/h4-5,8-10,14H,1-3,6-7H2
InChIKeyQFPGYNQHOWTLKC-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364254
3-(4-chlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364252
3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364187
3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 114179159
3-(4-bromophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364172
3-(3-chloro-4-fluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364274
3-naphthalen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364271
3-(3,5-difluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364200
3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364242
3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364233
3-[4-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364340
3-(3,4-dimethoxyphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364201

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (CID 106364176) is 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is Clc1ccc(C2CNC3CCCC3CO2)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The InChIKey is QFPGYNQHOWTLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-12-5-4-11(16-12)10-6-14-9-3-1-2-8(9)7-15-10/h4-5,8-10,14H,1-3,6-7H2.
What are the key properties of 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine has a molecular weight of 257.79 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is sourced from PubChem (CID 106364176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).