1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone

C16H21NO4 — CID 116571072

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
SMILESO=C(COC1CCNCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO4/c18-14(11-21-13-4-6-17-7-5-13)12-2-3-15-16(10-12)20-9-1-8-19-15/h2-3,10,13,17H,1,4-9,11H2
InChIKeyWTGSZUHYGDTCFM-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.80
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone (PubChem CID 116571072) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
PubChem CID116571072
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
SMILESO=C(COC1CCNCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO4/c18-14(11-21-13-4-6-17-7-5-13)12-2-3-15-16(10-12)20-9-1-8-19-15/h2-3,10,13,17H,1,4-9,11H2
InChIKeyWTGSZUHYGDTCFM-UHFFFAOYSA-N
XLogP1.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
CID 79536264
1-(4-chloro-3-methoxyphenyl)-2-piperidin-4-yloxyethanone
CID 116571152
N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride
CID 119443523
1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800920
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
CID 9019718
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone (CID 116571072) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone is O=C(COC1CCNCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone?
The InChIKey is WTGSZUHYGDTCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-14(11-21-13-4-6-17-7-5-13)12-2-3-15-16(10-12)20-9-1-8-19-15/h2-3,10,13,17H,1,4-9,11H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone has a molecular weight of 291.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone is sourced from PubChem (CID 116571072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).