1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone

C21H15N3O4 — CID 58067399

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cc(-c2nc3ncccc3o2)ccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15N3O4/c25-16(13-3-4-17-19(11-13)27-9-8-26-17)12-15-10-14(5-7-22-15)21-24-20-18(28-21)2-1-6-23-20/h1-7,10-11H,8-9,12H2
InChIKeyDFXCESIJWPUEHZ-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.48
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone (PubChem CID 58067399) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone
PubChem CID58067399
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cc(-c2nc3ncccc3o2)ccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15N3O4/c25-16(13-3-4-17-19(11-13)27-9-8-26-17)12-15-10-14(5-7-22-15)21-24-20-18(28-21)2-1-6-23-20/h1-7,10-11H,8-9,12H2
InChIKeyDFXCESIJWPUEHZ-UHFFFAOYSA-N
XLogP3.48
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1143884
N-[4-hydroxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135629625
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1167017
2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110827793
[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methanamine
CID 22754802
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 51155427
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)acetamide
CID 146046948
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one
CID 54679774
1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
CID 68885000
4-iodo-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1215765
3,4-dichloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1337028
3-methoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)benzamide
CID 59680416

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone (CID 58067399) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone is O=C(Cc1cc(-c2nc3ncccc3o2)ccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone?
The InChIKey is DFXCESIJWPUEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-16(13-3-4-17-19(11-13)27-9-8-26-17)12-15-10-14(5-7-22-15)21-24-20-18(28-21)2-1-6-23-20/h1-7,10-11H,8-9,12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone has a molecular weight of 373.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58067399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).