5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide

C13H15BrN2O3 — CID 118167748

IUPAC5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide
SMILESNC(=O)c1cc(Br)ccc1OC1[C@H]2CNC[C@@H]1OC2
InChIInChI=1S/C13H15BrN2O3/c14-8-1-2-10(9(3-8)13(15)17)19-12-7-4-16-5-11(12)18-6-7/h1-3,7,11-12,16H,4-6H2,(H2,15,17)/t7-,11-,12?/m0/s1
InChIKeyGJCQJPDODBYBHO-KBCWANFGSA-N
MW327.18 g/mol
LogP0.91
Rot. Bonds3

About 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide

5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide (PubChem CID 118167748) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide
PubChem CID118167748
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide
SMILESNC(=O)c1cc(Br)ccc1OC1[C@H]2CNC[C@@H]1OC2
InChIInChI=1S/C13H15BrN2O3/c14-8-1-2-10(9(3-8)13(15)17)19-12-7-4-16-5-11(12)18-6-7/h1-3,7,11-12,16H,4-6H2,(H2,15,17)/t7-,11-,12?/m0/s1
InChIKeyGJCQJPDODBYBHO-KBCWANFGSA-N
XLogP0.91
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
The IUPAC name of 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide (CID 118167748) is 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide.
What is the SMILES notation for 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
The canonical SMILES for 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide is NC(=O)c1cc(Br)ccc1OC1[C@H]2CNC[C@@H]1OC2.
What is the InChIKey of 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
The InChIKey is GJCQJPDODBYBHO-KBCWANFGSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-8-1-2-10(9(3-8)13(15)17)19-12-7-4-16-5-11(12)18-6-7/h1-3,7,11-12,16H,4-6H2,(H2,15,17)/t7-,11-,12?/m0/s1.
What are the key properties of 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide?
5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide has a molecular weight of 327.18 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(1S,5S)-6-oxa-3-azabicyclo[3.2.1]octan-8-yl]oxy]benzamide is sourced from PubChem (CID 118167748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).