5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

C23H23NO — CID 68840093

IUPAC5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESCC1Cc2cc(-c3ccccc3)ccc2N(c2ccccc2)CCO1
InChIInChI=1S/C23H23NO/c1-18-16-21-17-20(19-8-4-2-5-9-19)12-13-23(21)24(14-15-25-18)22-10-6-3-7-11-22/h2-13,17-18H,14-16H2,1H3
InChIKeyNYQRNKJLNZLYOW-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.45
Rot. Bonds2

About 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (PubChem CID 68840093) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.

Molecular Properties

Compound Name5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
PubChem CID68840093
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESCC1Cc2cc(-c3ccccc3)ccc2N(c2ccccc2)CCO1
InChIInChI=1S/C23H23NO/c1-18-16-21-17-20(19-8-4-2-5-9-19)12-13-23(21)24(14-15-25-18)22-10-6-3-7-11-22/h2-13,17-18H,14-16H2,1H3
InChIKeyNYQRNKJLNZLYOW-UHFFFAOYSA-N
XLogP5.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The IUPAC name of 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (CID 68840093) is 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.
What is the SMILES notation for 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The canonical SMILES for 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is CC1Cc2cc(-c3ccccc3)ccc2N(c2ccccc2)CCO1.
What is the InChIKey of 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The InChIKey is NYQRNKJLNZLYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c1-18-16-21-17-20(19-8-4-2-5-9-19)12-13-23(21)24(14-15-25-18)22-10-6-3-7-11-22/h2-13,17-18H,14-16H2,1H3.
What are the key properties of 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine has a molecular weight of 329.44 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is sourced from PubChem (CID 68840093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).