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

C17H25NO3 — CID 106352847

IUPAC5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane
SMILESCC(C)(C)C1CCOC(c2ccc3c(c2)OCCO3)CN1
InChIInChI=1S/C17H25NO3/c1-17(2,3)16-6-7-19-15(11-18-16)12-4-5-13-14(10-12)21-9-8-20-13/h4-5,10,15-16,18H,6-9,11H2,1-3H3
InChIKeyDXPADEVHVKMWNI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.92
Rot. Bonds1

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

5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane (PubChem CID 106352847) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane.

Molecular Properties

Compound Name5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane
PubChem CID106352847
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane
SMILESCC(C)(C)C1CCOC(c2ccc3c(c2)OCCO3)CN1
InChIInChI=1S/C17H25NO3/c1-17(2,3)16-6-7-19-15(11-18-16)12-4-5-13-14(10-12)21-9-8-20-13/h4-5,10,15-16,18H,6-9,11H2,1-3H3
InChIKeyDXPADEVHVKMWNI-UHFFFAOYSA-N
XLogP2.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane
CID 83188382
5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane
CID 106352811
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylmorpholine
CID 43174749
4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
CID 106352878
5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane
CID 106352863
5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane
CID 106352888
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)morpholine
CID 61251441
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxa-1-azaspiro[5.5]undecane
CID 62521799
2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine
CID 63297544
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylmorpholine
CID 65101722

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane?
The IUPAC name of 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane (CID 106352847) is 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane.
What is the SMILES notation for 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane?
The canonical SMILES for 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane is CC(C)(C)C1CCOC(c2ccc3c(c2)OCCO3)CN1.
What is the InChIKey of 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane?
The InChIKey is DXPADEVHVKMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)16-6-7-19-15(11-18-16)12-4-5-13-14(10-12)21-9-8-20-13/h4-5,10,15-16,18H,6-9,11H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane?
5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane has a molecular weight of 291.39 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-oxazepane is sourced from PubChem (CID 106352847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).