2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C19H26N2O5 — CID 70784574

IUPAC2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C19H26N2O5/c22-18(10-15-3-4-16-17(9-15)26-14-25-16)21-7-8-24-13-19(23,12-21)11-20-5-1-2-6-20/h3-4,9,23H,1-2,5-8,10-14H2
InChIKeyCPZKMVAAICRGKG-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.64
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 70784574) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID70784574
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C19H26N2O5/c22-18(10-15-3-4-16-17(9-15)26-14-25-16)21-7-8-24-13-19(23,12-21)11-20-5-1-2-6-20/h3-4,9,23H,1-2,5-8,10-14H2
InChIKeyCPZKMVAAICRGKG-UHFFFAOYSA-N
XLogP0.64
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 70728716
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypiperidin-4-yl]acetate
CID 21300891
3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 70731348
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 72847038
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 70784574) is 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCOCC(O)(CN2CCCC2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is CPZKMVAAICRGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c22-18(10-15-3-4-16-17(9-15)26-14-25-16)21-7-8-24-13-19(23,12-21)11-20-5-1-2-6-20/h3-4,9,23H,1-2,5-8,10-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 70784574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).