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

C14H17Cl2NO — CID 114179159

IUPAC3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESClc1ccc(C2CNC3CCCC3CO2)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c15-10-4-5-11(12(16)6-10)14-7-17-13-3-1-2-9(13)8-18-14/h4-6,9,13-14,17H,1-3,7-8H2
InChIKeyPKIXZCWUWIICTE-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.82
Rot. Bonds1

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

3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (PubChem CID 114179159) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
PubChem CID114179159
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESClc1ccc(C2CNC3CCCC3CO2)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c15-10-4-5-11(12(16)6-10)14-7-17-13-3-1-2-9(13)8-18-14/h4-6,9,13-14,17H,1-3,7-8H2
InChIKeyPKIXZCWUWIICTE-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-(4-chlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364252
3-(3-chloro-4-fluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364274
3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364242
3-(2,4-dimethylphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364353
3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364233
3-(2,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364355
3-(5-chlorothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364176
3-(4-bromophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364172
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-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364187
5-(2,4-dichlorophenyl)-1,3-oxazolidine
CID 142653590

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The IUPAC name of 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (CID 114179159) is 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is Clc1ccc(C2CNC3CCCC3CO2)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The InChIKey is PKIXZCWUWIICTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-10-4-5-11(12(16)6-10)14-7-17-13-3-1-2-9(13)8-18-14/h4-6,9,13-14,17H,1-3,7-8H2.
What are the key properties of 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine has a molecular weight of 286.20 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is sourced from PubChem (CID 114179159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).