6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one

C16H14N2O — CID 2737971

IUPAC6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one
SMILESO=C1NCC/N=C(/c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14N2O/c19-16-14-9-5-4-8-13(14)15(17-10-11-18-16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)/b17-15-
InChIKeyVXJXJLGYASKSMK-ICFOKQHNSA-N
MW250.30 g/mol
LogP2.27
Rot. Bonds1

About 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one

6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one (PubChem CID 2737971) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one.

Molecular Properties

Compound Name6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one
PubChem CID2737971
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one
SMILESO=C1NCC/N=C(/c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14N2O/c19-16-14-9-5-4-8-13(14)15(17-10-11-18-16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)/b17-15-
InChIKeyVXJXJLGYASKSMK-ICFOKQHNSA-N
XLogP2.27
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one?
The IUPAC name of 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one (CID 2737971) is 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one.
What is the SMILES notation for 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one?
The canonical SMILES for 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one is O=C1NCC/N=C(/c2ccccc2)c2ccccc21.
What is the InChIKey of 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one?
The InChIKey is VXJXJLGYASKSMK-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H14N2O/c19-16-14-9-5-4-8-13(14)15(17-10-11-18-16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)/b17-15-.
What are the key properties of 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one?
6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one is sourced from PubChem (CID 2737971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).