4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane

C13H20N2O — CID 58563215

IUPAC4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane
SMILESCC(C)c1cncc(N2CCCOCC2)c1
InChIInChI=1S/C13H20N2O/c1-11(2)12-8-13(10-14-9-12)15-4-3-6-16-7-5-15/h8-11H,3-7H2,1-2H3
InChIKeyWTODEINALPIYJR-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.43
Rot. Bonds2

About 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane

4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane (PubChem CID 58563215) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane
PubChem CID58563215
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane
SMILESCC(C)c1cncc(N2CCCOCC2)c1
InChIInChI=1S/C13H20N2O/c1-11(2)12-8-13(10-14-9-12)15-4-3-6-16-7-5-15/h8-11H,3-7H2,1-2H3
InChIKeyWTODEINALPIYJR-UHFFFAOYSA-N
XLogP2.43
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane?
The IUPAC name of 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane (CID 58563215) is 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane.
What is the SMILES notation for 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane?
The canonical SMILES for 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane is CC(C)c1cncc(N2CCCOCC2)c1.
What is the InChIKey of 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane?
The InChIKey is WTODEINALPIYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11(2)12-8-13(10-14-9-12)15-4-3-6-16-7-5-15/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane?
4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane has a molecular weight of 220.32 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propan-2-yl-3-pyridinyl)-1,4-oxazepane is sourced from PubChem (CID 58563215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).