6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane

C13H15N3O2 — CID 67281540

IUPAC6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane
SMILESc1noc(-c2ccc(C3CNCCOC3)cc2)n1
InChIInChI=1S/C13H15N3O2/c1-3-11(13-15-9-16-18-13)4-2-10(1)12-7-14-5-6-17-8-12/h1-4,9,12,14H,5-8H2
InChIKeyQNTIEJWFWWGOJI-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.44
Rot. Bonds2

About 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane

6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane (PubChem CID 67281540) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane.

Molecular Properties

Compound Name6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane
PubChem CID67281540
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane
SMILESc1noc(-c2ccc(C3CNCCOC3)cc2)n1
InChIInChI=1S/C13H15N3O2/c1-3-11(13-15-9-16-18-13)4-2-10(1)12-7-14-5-6-17-8-12/h1-4,9,12,14H,5-8H2
InChIKeyQNTIEJWFWWGOJI-UHFFFAOYSA-N
XLogP1.44
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane?
The IUPAC name of 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane (CID 67281540) is 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane.
What is the SMILES notation for 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane?
The canonical SMILES for 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane is c1noc(-c2ccc(C3CNCCOC3)cc2)n1.
What is the InChIKey of 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane?
The InChIKey is QNTIEJWFWWGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-11(13-15-9-16-18-13)4-2-10(1)12-7-14-5-6-17-8-12/h1-4,9,12,14H,5-8H2.
What are the key properties of 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane?
6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane has a molecular weight of 245.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepane is sourced from PubChem (CID 67281540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).