1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

C14H17NO5 — CID 70744758

IUPAC1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOCC(CO)C1
InChIInChI=1S/C14H17NO5/c16-7-10-6-15(3-4-18-8-10)14(17)11-1-2-12-13(5-11)20-9-19-12/h1-2,5,10,16H,3-4,6-9H2
InChIKeyNOZXGIOJVQWJRU-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.50
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70744758) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70744758
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOCC(CO)C1
InChIInChI=1S/C14H17NO5/c16-7-10-6-15(3-4-18-8-10)14(17)11-1-2-12-13(5-11)20-9-19-12/h1-2,5,10,16H,3-4,6-9H2
InChIKeyNOZXGIOJVQWJRU-UHFFFAOYSA-N
XLogP0.50
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70757190
3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70753831
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 164630313
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81211800
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340675
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 62069448
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (CID 70744758) is 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCOCC(CO)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is NOZXGIOJVQWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-7-10-6-15(3-4-18-8-10)14(17)11-1-2-12-13(5-11)20-9-19-12/h1-2,5,10,16H,3-4,6-9H2.
What are the key properties of 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 279.29 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70744758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).