2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole

C17H21N3O — CID 167776096

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1cnc(CN2C3CCC2CNC3)o1
InChIInChI=1S/C17H21N3O/c1-12-4-2-3-5-15(12)16-10-19-17(21-16)11-20-13-6-7-14(20)9-18-8-13/h2-5,10,13-14,18H,6-9,11H2,1H3
InChIKeyYWSFJTAVPBCEII-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.59
Rot. Bonds3

About 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole

2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole (PubChem CID 167776096) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole
PubChem CID167776096
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1cnc(CN2C3CCC2CNC3)o1
InChIInChI=1S/C17H21N3O/c1-12-4-2-3-5-15(12)16-10-19-17(21-16)11-20-13-6-7-14(20)9-18-8-13/h2-5,10,13-14,18H,6-9,11H2,1H3
InChIKeyYWSFJTAVPBCEII-UHFFFAOYSA-N
XLogP2.59
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole (CID 167776096) is 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole is Cc1ccccc1-c1cnc(CN2C3CCC2CNC3)o1.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole?
The InChIKey is YWSFJTAVPBCEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-4-2-3-5-15(12)16-10-19-17(21-16)11-20-13-6-7-14(20)9-18-8-13/h2-5,10,13-14,18H,6-9,11H2,1H3.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole?
2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole has a molecular weight of 283.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-5-(2-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 167776096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).