3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane

C24H29Br3N2O2 — CID 161486704

IUPAC3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane
SMILESBrc1cccc(Br)c1.Brc1cccc(N2CC3CCC(C2)O3)c1.C1CC2CNCC1O2
InChIInChI=1S/C12H14BrNO.C6H4Br2.C6H11NO/c13-9-2-1-3-10(6-9)14-7-11-4-5-12(8-14)15-11;7-5-2-1-3-6(8)4-5;1-2-6-4-7-3-5(1)8-6/h1-3,6,11-12H,4-5,7-8H2;1-4H;5-7H,1-4H2
InChIKeyWFBIFMMGNHBWNN-UHFFFAOYSA-N
MW617.22 g/mol
LogP6.17
Rot. Bonds1

About 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane

3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 161486704) has the molecular formula C24H29Br3N2O2 and a molecular weight of 617.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID161486704
Molecular FormulaC24H29Br3N2O2
Molecular Weight617.22 g/mol
Exact Mass613.98
IUPAC Name3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane
SMILESBrc1cccc(Br)c1.Brc1cccc(N2CC3CCC(C2)O3)c1.C1CC2CNCC1O2
InChIInChI=1S/C12H14BrNO.C6H4Br2.C6H11NO/c13-9-2-1-3-10(6-9)14-7-11-4-5-12(8-14)15-11;7-5-2-1-3-6(8)4-5;1-2-6-4-7-3-5(1)8-6/h1-3,6,11-12H,4-5,7-8H2;1-4H;5-7H,1-4H2
InChIKeyWFBIFMMGNHBWNN-UHFFFAOYSA-N
XLogP6.17
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.22
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane (CID 161486704) is 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane is Brc1cccc(Br)c1.Brc1cccc(N2CC3CCC(C2)O3)c1.C1CC2CNCC1O2.
What is the InChIKey of 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is WFBIFMMGNHBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO.C6H4Br2.C6H11NO/c13-9-2-1-3-10(6-9)14-7-11-4-5-12(8-14)15-11;7-5-2-1-3-6(8)4-5;1-2-6-4-7-3-5(1)8-6/h1-3,6,11-12H,4-5,7-8H2;1-4H;5-7H,1-4H2.
What are the key properties of 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane?
3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 617.22 g/mol, XLogP of 6.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane;1,3-dibromobenzene;8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 161486704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).