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

C16H16N2O — CID 117016035

IUPAC5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESO=C1c2ccccc2CNCCN1c1ccccc1
InChIInChI=1S/C16H16N2O/c19-16-15-9-5-4-6-13(15)12-17-10-11-18(16)14-7-2-1-3-8-14/h1-9,17H,10-12H2
InChIKeyLHLUPZUVQPTXKZ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.44
Rot. Bonds1

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

5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (PubChem CID 117016035) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.

Molecular Properties

Compound Name5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
PubChem CID117016035
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESO=C1c2ccccc2CNCCN1c1ccccc1
InChIInChI=1S/C16H16N2O/c19-16-15-9-5-4-6-13(15)12-17-10-11-18(16)14-7-2-1-3-8-14/h1-9,17H,10-12H2
InChIKeyLHLUPZUVQPTXKZ-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016011
2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518984
5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016023
5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016029
1-phenyl-1,4-diazepan-2-one
CID 69457460
1-oxo-3,4-dihydrophthalazine-2-carboxylic acid
CID 175924875
2,3-dihydro-1H-isoquinolin-4-one
CID 23008851
2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 117002061
6-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 58318215
2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 83084191
2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
CID 83083977
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 168517450

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The IUPAC name of 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (CID 117016035) is 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.
What is the SMILES notation for 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The canonical SMILES for 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is O=C1c2ccccc2CNCCN1c1ccccc1.
What is the InChIKey of 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The InChIKey is LHLUPZUVQPTXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c19-16-15-9-5-4-6-13(15)12-17-10-11-18(16)14-7-2-1-3-8-14/h1-9,17H,10-12H2.
What are the key properties of 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one has a molecular weight of 252.32 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is sourced from PubChem (CID 117016035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).