2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane

C14H19NO3 — CID 83188382

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2ccc3c(c2)OCCO3)CN1
InChIInChI=1S/C14H19NO3/c1-10-4-5-16-14(9-15-10)11-2-3-12-13(8-11)18-7-6-17-12/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyDIUUDKHGBPJADM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.90
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane (PubChem CID 83188382) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane
PubChem CID83188382
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2ccc3c(c2)OCCO3)CN1
InChIInChI=1S/C14H19NO3/c1-10-4-5-16-14(9-15-10)11-2-3-12-13(8-11)18-7-6-17-12/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyDIUUDKHGBPJADM-UHFFFAOYSA-N
XLogP1.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane (CID 83188382) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane is CC1CCOC(c2ccc3c(c2)OCCO3)CN1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane?
The InChIKey is DIUUDKHGBPJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-5-16-14(9-15-10)11-2-3-12-13(8-11)18-7-6-17-12/h2-3,8,10,14-15H,4-7,9H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane has a molecular weight of 249.31 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane is sourced from PubChem (CID 83188382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).