6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane

C18H24N2O3 — CID 154685671

IUPAC6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
SMILESCC.CC(c1ccc2c(c1)OCO2)N1CCc2cnoc2CC1
InChIInChI=1S/C16H18N2O3.C2H6/c1-11(12-2-3-15-16(8-12)20-10-19-15)18-6-4-13-9-17-21-14(13)5-7-18;1-2/h2-3,8-9,11H,4-7,10H2,1H3;1-2H3
InChIKeyNPGCEBAUDDENKW-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.59
Rot. Bonds2

About 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane

6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane (PubChem CID 154685671) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane.

Molecular Properties

Compound Name6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
PubChem CID154685671
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
SMILESCC.CC(c1ccc2c(c1)OCO2)N1CCc2cnoc2CC1
InChIInChI=1S/C16H18N2O3.C2H6/c1-11(12-2-3-15-16(8-12)20-10-19-15)18-6-4-13-9-17-21-14(13)5-7-18;1-2/h2-3,8-9,11H,4-7,10H2,1H3;1-2H3
InChIKeyNPGCEBAUDDENKW-UHFFFAOYSA-N
XLogP3.59
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane with MolForge

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Related Compounds

7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
CID 154685814
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
CID 154685664
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145023395
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane?
The IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane (CID 154685671) is 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane.
What is the SMILES notation for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane?
The canonical SMILES for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane is CC.CC(c1ccc2c(c1)OCO2)N1CCc2cnoc2CC1.
What is the InChIKey of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane?
The InChIKey is NPGCEBAUDDENKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C2H6/c1-11(12-2-3-15-16(8-12)20-10-19-15)18-6-4-13-9-17-21-14(13)5-7-18;1-2/h2-3,8-9,11H,4-7,10H2,1H3;1-2H3.
What are the key properties of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane?
6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane has a molecular weight of 316.40 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane is sourced from PubChem (CID 154685671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).