3,4-dipentyloxazepine

C15H25NO — CID 175176514

IUPAC3,4-dipentyloxazepine
SMILESCCCCCC1=CC=CON=C1CCCCC
InChIInChI=1S/C15H25NO/c1-3-5-7-10-14-11-9-13-17-16-15(14)12-8-6-4-2/h9,11,13H,3-8,10,12H2,1-2H3
InChIKeyFLVJGQMRNHWBGW-UHFFFAOYSA-N
MW235.37 g/mol
LogP4.97
Rot. Bonds8

About 3,4-dipentyloxazepine

3,4-dipentyloxazepine (PubChem CID 175176514) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 3,4-dipentyloxazepine.

Molecular Properties

Compound Name3,4-dipentyloxazepine
PubChem CID175176514
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name3,4-dipentyloxazepine
SMILESCCCCCC1=CC=CON=C1CCCCC
InChIInChI=1S/C15H25NO/c1-3-5-7-10-14-11-9-13-17-16-15(14)12-8-6-4-2/h9,11,13H,3-8,10,12H2,1-2H3
InChIKeyFLVJGQMRNHWBGW-UHFFFAOYSA-N
XLogP4.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dipentyloxazepine?
The IUPAC name of 3,4-dipentyloxazepine (CID 175176514) is 3,4-dipentyloxazepine.
What is the SMILES notation for 3,4-dipentyloxazepine?
The canonical SMILES for 3,4-dipentyloxazepine is CCCCCC1=CC=CON=C1CCCCC.
What is the InChIKey of 3,4-dipentyloxazepine?
The InChIKey is FLVJGQMRNHWBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-3-5-7-10-14-11-9-13-17-16-15(14)12-8-6-4-2/h9,11,13H,3-8,10,12H2,1-2H3.
What are the key properties of 3,4-dipentyloxazepine?
3,4-dipentyloxazepine has a molecular weight of 235.37 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dipentyloxazepine is sourced from PubChem (CID 175176514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).