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

C16H15BrN2O — CID 79291188

IUPAC8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one
SMILESO=C1CCCN(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H15BrN2O/c17-12-8-9-14-15(11-12)19(10-4-7-16(20)18-14)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20)
InChIKeyGUIJAVYXFCIMOJ-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.32
Rot. Bonds1

About 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one

8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one (PubChem CID 79291188) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one.

Molecular Properties

Compound Name8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one
PubChem CID79291188
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one
SMILESO=C1CCCN(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H15BrN2O/c17-12-8-9-14-15(11-12)19(10-4-7-16(20)18-14)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20)
InChIKeyGUIJAVYXFCIMOJ-UHFFFAOYSA-N
XLogP4.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
The IUPAC name of 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one (CID 79291188) is 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one.
What is the SMILES notation for 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
The canonical SMILES for 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one is O=C1CCCN(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
The InChIKey is GUIJAVYXFCIMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-12-8-9-14-15(11-12)19(10-4-7-16(20)18-14)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20).
What are the key properties of 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one?
8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one has a molecular weight of 331.21 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one is sourced from PubChem (CID 79291188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).