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

C16H17NO — CID 601526

IUPAC1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
SMILESc1ccc(C2OCCNCc3ccccc32)cc1
InChIInChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-15-9-5-4-8-14(15)12-17-10-11-18-16/h1-9,16-17H,10-12H2
InChIKeyZMOHJRCONJZNKH-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.90
Rot. Bonds1

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

1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (PubChem CID 601526) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine.

Molecular Properties

Compound Name1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
PubChem CID601526
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
SMILESc1ccc(C2OCCNCc3ccccc32)cc1
InChIInChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-15-9-5-4-8-14(15)12-17-10-11-18-16/h1-9,16-17H,10-12H2
InChIKeyZMOHJRCONJZNKH-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
The IUPAC name of 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CID 601526) is 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine.
What is the SMILES notation for 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
The canonical SMILES for 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is c1ccc(C2OCCNCc3ccccc32)cc1.
What is the InChIKey of 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
The InChIKey is ZMOHJRCONJZNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-15-9-5-4-8-14(15)12-17-10-11-18-16/h1-9,16-17H,10-12H2.
What are the key properties of 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine has a molecular weight of 239.32 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is sourced from PubChem (CID 601526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).