8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol

C17H17NO4 — CID 121389438

IUPAC8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
SMILESOC1COCc2c(-c3ccc4c(c3)COCCO4)cncc21
InChIInChI=1S/C17H17NO4/c19-16-10-21-9-15-13(6-18-7-14(15)16)11-1-2-17-12(5-11)8-20-3-4-22-17/h1-2,5-7,16,19H,3-4,8-10H2
InChIKeyZQIVJJDUQMYXHZ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.22
Rot. Bonds1

About 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol

8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol (PubChem CID 121389438) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol.

Molecular Properties

Compound Name8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
PubChem CID121389438
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
SMILESOC1COCc2c(-c3ccc4c(c3)COCCO4)cncc21
InChIInChI=1S/C17H17NO4/c19-16-10-21-9-15-13(6-18-7-14(15)16)11-1-2-17-12(5-11)8-20-3-4-22-17/h1-2,5-7,16,19H,3-4,8-10H2
InChIKeyZQIVJJDUQMYXHZ-UHFFFAOYSA-N
XLogP2.22
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The IUPAC name of 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol (CID 121389438) is 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol.
What is the SMILES notation for 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The canonical SMILES for 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol is OC1COCc2c(-c3ccc4c(c3)COCCO4)cncc21.
What is the InChIKey of 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The InChIKey is ZQIVJJDUQMYXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16-10-21-9-15-13(6-18-7-14(15)16)11-1-2-17-12(5-11)8-20-3-4-22-17/h1-2,5-7,16,19H,3-4,8-10H2.
What are the key properties of 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol has a molecular weight of 299.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol is sourced from PubChem (CID 121389438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).