1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol

C18H20N4O3 — CID 47052997

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol
SMILESOC(CNCc1nnc2ccccn12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H20N4O3/c23-14(13-5-6-15-16(10-13)25-9-3-8-24-15)11-19-12-18-21-20-17-4-1-2-7-22(17)18/h1-2,4-7,10,14,19,23H,3,8-9,11-12H2
InChIKeySPQKICXNXURAFJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.71
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol (PubChem CID 47052997) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol
PubChem CID47052997
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol
SMILESOC(CNCc1nnc2ccccn12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H20N4O3/c23-14(13-5-6-15-16(10-13)25-9-3-8-24-15)11-19-12-18-21-20-17-4-1-2-7-22(17)18/h1-2,4-7,10,14,19,23H,3,8-9,11-12H2
InChIKeySPQKICXNXURAFJ-UHFFFAOYSA-N
XLogP1.71
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031699
(1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol
CID 94182394
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
2-ethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butan-1-amine
CID 28711089
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]acetamide
CID 71708718
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 17392631
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
(2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 99857191

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol (CID 47052997) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol is OC(CNCc1nnc2ccccn12)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol?
The InChIKey is SPQKICXNXURAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-14(13-5-6-15-16(10-13)25-9-3-8-24-15)11-19-12-18-21-20-17-4-1-2-7-22(17)18/h1-2,4-7,10,14,19,23H,3,8-9,11-12H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol has a molecular weight of 340.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol is sourced from PubChem (CID 47052997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).