6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one

C17H18N2O — CID 117015886

IUPAC6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one
SMILESO=C1CCCNc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C17H18N2O/c20-17-11-6-12-18-15-9-4-5-10-16(15)19(17)13-14-7-2-1-3-8-14/h1-5,7-10,18H,6,11-13H2
InChIKeyHJHWLWRSEXTRAH-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.43
Rot. Bonds2

About 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one

6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one (PubChem CID 117015886) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one.

Molecular Properties

Compound Name6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one
PubChem CID117015886
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one
SMILESO=C1CCCNc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C17H18N2O/c20-17-11-6-12-18-15-9-4-5-10-16(15)19(17)13-14-7-2-1-3-8-14/h1-5,7-10,18H,6,11-13H2
InChIKeyHJHWLWRSEXTRAH-UHFFFAOYSA-N
XLogP3.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one?
The IUPAC name of 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one (CID 117015886) is 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one.
What is the SMILES notation for 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one?
The canonical SMILES for 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one is O=C1CCCNc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one?
The InChIKey is HJHWLWRSEXTRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c20-17-11-6-12-18-15-9-4-5-10-16(15)19(17)13-14-7-2-1-3-8-14/h1-5,7-10,18H,6,11-13H2.
What are the key properties of 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one?
6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one has a molecular weight of 266.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,2,3,4-tetrahydro-1,6-benzodiazocin-5-one is sourced from PubChem (CID 117015886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).