1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol

C17H19NO3 — CID 105094348

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol
SMILESOC(CCc1ccccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3/c19-15(7-6-14-4-1-2-9-18-14)13-5-8-16-17(12-13)21-11-3-10-20-16/h1-2,4-5,8-9,12,15,19H,3,6-7,10-11H2
InChIKeyZLPNRZHMZUQJIC-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.91
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol (PubChem CID 105094348) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol
PubChem CID105094348
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol
SMILESOC(CCc1ccccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3/c19-15(7-6-14-4-1-2-9-18-14)13-5-8-16-17(12-13)21-11-3-10-20-16/h1-2,4-5,8-9,12,15,19H,3,6-7,10-11H2
InChIKeyZLPNRZHMZUQJIC-UHFFFAOYSA-N
XLogP2.91
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
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CID 105094293
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(3,4-dihydro-2H-pyran-6-yl)-3-pyridin-2-ylpropan-1-ol
CID 102649748
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
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CID 105118735
1-(3,4-dihydro-2H-chromen-8-yl)-3-pyridin-2-ylpropan-1-ol
CID 105130678
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol (CID 105094348) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol is OC(CCc1ccccn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol?
The InChIKey is ZLPNRZHMZUQJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-15(7-6-14-4-1-2-9-18-14)13-5-8-16-17(12-13)21-11-3-10-20-16/h1-2,4-5,8-9,12,15,19H,3,6-7,10-11H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol has a molecular weight of 285.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol is sourced from PubChem (CID 105094348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).