1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane

C12H21NO2 — CID 14708180

IUPAC1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane
SMILESCOC1CC=C(N2CCCCCC2)CO1
InChIInChI=1S/C12H21NO2/c1-14-12-7-6-11(10-15-12)13-8-4-2-3-5-9-13/h6,12H,2-5,7-10H2,1H3
InChIKeyPJSMJMIMTVFPOE-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds2

About 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane

1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane (PubChem CID 14708180) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane.

Molecular Properties

Compound Name1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane
PubChem CID14708180
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane
SMILESCOC1CC=C(N2CCCCCC2)CO1
InChIInChI=1S/C12H21NO2/c1-14-12-7-6-11(10-15-12)13-8-4-2-3-5-9-13/h6,12H,2-5,7-10H2,1H3
InChIKeyPJSMJMIMTVFPOE-UHFFFAOYSA-N
XLogP2.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane?
The IUPAC name of 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane (CID 14708180) is 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane.
What is the SMILES notation for 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane?
The canonical SMILES for 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane is COC1CC=C(N2CCCCCC2)CO1.
What is the InChIKey of 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane?
The InChIKey is PJSMJMIMTVFPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-14-12-7-6-11(10-15-12)13-8-4-2-3-5-9-13/h6,12H,2-5,7-10H2,1H3.
What are the key properties of 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane?
1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane has a molecular weight of 211.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,6-dihydro-2H-pyran-5-yl)azepane is sourced from PubChem (CID 14708180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).