2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

C16H17NO — CID 12951842

IUPAC2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
SMILESc1ccc(C2CCNCc3ccccc3O2)cc1
InChIInChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-10-11-17-12-14-8-4-5-9-15(14)18-16/h1-9,16-17H,10-12H2
InChIKeyGLLIZLOEESQFST-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.30
Rot. Bonds1

About 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine (PubChem CID 12951842) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine.

Molecular Properties

Compound Name2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
PubChem CID12951842
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
SMILESc1ccc(C2CCNCc3ccccc3O2)cc1
InChIInChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-10-11-17-12-14-8-4-5-9-15(14)18-16/h1-9,16-17H,10-12H2
InChIKeyGLLIZLOEESQFST-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
The IUPAC name of 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine (CID 12951842) is 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine.
What is the SMILES notation for 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
The canonical SMILES for 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine is c1ccc(C2CCNCc3ccccc3O2)cc1.
What is the InChIKey of 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
The InChIKey is GLLIZLOEESQFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-10-11-17-12-14-8-4-5-9-15(14)18-16/h1-9,16-17H,10-12H2.
What are the key properties of 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine has a molecular weight of 239.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine is sourced from PubChem (CID 12951842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).