6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine

C16H17BrN2 — CID 117015772

IUPAC6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine
SMILESBrc1ccc(N2CCCCNc3ccccc32)cc1
InChIInChI=1S/C16H17BrN2/c17-13-7-9-14(10-8-13)19-12-4-3-11-18-15-5-1-2-6-16(15)19/h1-2,5-10,18H,3-4,11-12H2
InChIKeyJYOYZCDGBAXOFZ-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.79
Rot. Bonds1

About 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine

6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine (PubChem CID 117015772) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine.

Molecular Properties

Compound Name6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine
PubChem CID117015772
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine
SMILESBrc1ccc(N2CCCCNc3ccccc32)cc1
InChIInChI=1S/C16H17BrN2/c17-13-7-9-14(10-8-13)19-12-4-3-11-18-15-5-1-2-6-16(15)19/h1-2,5-10,18H,3-4,11-12H2
InChIKeyJYOYZCDGBAXOFZ-UHFFFAOYSA-N
XLogP4.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine?
The IUPAC name of 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine (CID 117015772) is 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine.
What is the SMILES notation for 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine?
The canonical SMILES for 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine is Brc1ccc(N2CCCCNc3ccccc32)cc1.
What is the InChIKey of 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine?
The InChIKey is JYOYZCDGBAXOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-13-7-9-14(10-8-13)19-12-4-3-11-18-15-5-1-2-6-16(15)19/h1-2,5-10,18H,3-4,11-12H2.
What are the key properties of 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine?
6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine has a molecular weight of 317.23 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine is sourced from PubChem (CID 117015772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).