5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C15H23NO — CID 132547359

IUPAC5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCCCCCCC1NCCOc2ccccc21
InChIInChI=1S/C15H23NO/c1-2-3-4-5-9-14-13-8-6-7-10-15(13)17-12-11-16-14/h6-8,10,14,16H,2-5,9,11-12H2,1H3
InChIKeyMWUSTQXINIFZKL-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.68
Rot. Bonds5

About 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 132547359) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID132547359
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCCCCCCC1NCCOc2ccccc21
InChIInChI=1S/C15H23NO/c1-2-3-4-5-9-14-13-8-6-7-10-15(13)17-12-11-16-14/h6-8,10,14,16H,2-5,9,11-12H2,1H3
InChIKeyMWUSTQXINIFZKL-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 132547359) is 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is CCCCCCC1NCCOc2ccccc21.
What is the InChIKey of 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is MWUSTQXINIFZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-2-3-4-5-9-14-13-8-6-7-10-15(13)17-12-11-16-14/h6-8,10,14,16H,2-5,9,11-12H2,1H3.
What are the key properties of 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 233.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 132547359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).