4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one

C16H15BrN2O — CID 117016072

IUPAC4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
SMILESO=C1Cc2ccccc2NCCN1c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c17-13-5-3-6-14(11-13)19-9-8-18-15-7-2-1-4-12(15)10-16(19)20/h1-7,11,18H,8-10H2
InChIKeyCUEPSFHXIVJIJT-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.45
Rot. Bonds1

About 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one

4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one (PubChem CID 117016072) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
PubChem CID117016072
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
SMILESO=C1Cc2ccccc2NCCN1c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c17-13-5-3-6-14(11-13)19-9-8-18-15-7-2-1-4-12(15)10-16(19)20/h1-7,11,18H,8-10H2
InChIKeyCUEPSFHXIVJIJT-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
The IUPAC name of 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one (CID 117016072) is 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one.
What is the SMILES notation for 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
The canonical SMILES for 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one is O=C1Cc2ccccc2NCCN1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
The InChIKey is CUEPSFHXIVJIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-13-5-3-6-14(11-13)19-9-8-18-15-7-2-1-4-12(15)10-16(19)20/h1-7,11,18H,8-10H2.
What are the key properties of 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one has a molecular weight of 331.21 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one is sourced from PubChem (CID 117016072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).