3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole

C15H20N2O — CID 58126474

IUPAC3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESc1ccc(C2CC(N3CCCCCC3)=NO2)cc1
InChIInChI=1S/C15H20N2O/c1-2-7-11-17(10-6-1)15-12-14(18-16-15)13-8-4-3-5-9-13/h3-5,8-9,14H,1-2,6-7,10-12H2
InChIKeyQANOGKOWNRIJSB-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.34
Rot. Bonds1

About 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole

3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 58126474) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID58126474
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESc1ccc(C2CC(N3CCCCCC3)=NO2)cc1
InChIInChI=1S/C15H20N2O/c1-2-7-11-17(10-6-1)15-12-14(18-16-15)13-8-4-3-5-9-13/h3-5,8-9,14H,1-2,6-7,10-12H2
InChIKeyQANOGKOWNRIJSB-UHFFFAOYSA-N
XLogP3.34
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole (CID 58126474) is 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole is c1ccc(C2CC(N3CCCCCC3)=NO2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is QANOGKOWNRIJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-7-11-17(10-6-1)15-12-14(18-16-15)13-8-4-3-5-9-13/h3-5,8-9,14H,1-2,6-7,10-12H2.
What are the key properties of 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole?
3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 244.34 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).