3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C16H16BrN3 — CID 122193501

IUPAC3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C16H16BrN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19H,6,9-10H2
InChIKeyHDMBVSBKUKQIFS-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.06
Rot. Bonds2

About 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 122193501) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID122193501
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C16H16BrN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19H,6,9-10H2
InChIKeyHDMBVSBKUKQIFS-UHFFFAOYSA-N
XLogP3.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 122193501) is 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is Brc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is HDMBVSBKUKQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19H,6,9-10H2.
What are the key properties of 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 330.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 122193501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).