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

C16H23NO — CID 106364242

IUPAC3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESCc1ccc(C2CNC3CCCC3CO2)c(C)c1
InChIInChI=1S/C16H23NO/c1-11-6-7-14(12(2)8-11)16-9-17-15-5-3-4-13(15)10-18-16/h6-8,13,15-17H,3-5,9-10H2,1-2H3
InChIKeyVJBAIRNXRFQGDG-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.13
Rot. Bonds1

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

3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (PubChem CID 106364242) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
PubChem CID106364242
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESCc1ccc(C2CNC3CCCC3CO2)c(C)c1
InChIInChI=1S/C16H23NO/c1-11-6-7-14(12(2)8-11)16-9-17-15-5-3-4-13(15)10-18-16/h6-8,13,15-17H,3-5,9-10H2,1-2H3
InChIKeyVJBAIRNXRFQGDG-UHFFFAOYSA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-(2,4-dimethylphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364353
3-(2,5-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 114179150
3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 114179159
2-(2,4-dimethylphenyl)-5-propan-2-ylmorpholine
CID 79247041
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
2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane
CID 65035438
3-(4-bromophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364172
3-(4-chlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364252
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-(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-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The IUPAC name of 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (CID 106364242) is 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is Cc1ccc(C2CNC3CCCC3CO2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The InChIKey is VJBAIRNXRFQGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11-6-7-14(12(2)8-11)16-9-17-15-5-3-4-13(15)10-18-16/h6-8,13,15-17H,3-5,9-10H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine has a molecular weight of 245.37 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is sourced from PubChem (CID 106364242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).