2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone

C20H20N2O4 — CID 128559841

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
SMILESO=C(CC1COc2ccccc2O1)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C20H20N2O4/c23-19(12-14-13-25-16-5-1-2-6-17(16)26-14)22-9-8-21-10-11-24-18-7-3-4-15(22)20(18)21/h1-7,14H,8-13H2
InChIKeyBAGHNGQUPOHRLX-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.46
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone (PubChem CID 128559841) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
PubChem CID128559841
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
SMILESO=C(CC1COc2ccccc2O1)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C20H20N2O4/c23-19(12-14-13-25-16-5-1-2-6-17(16)26-14)22-9-8-21-10-11-24-18-7-3-4-15(22)20(18)21/h1-7,14H,8-13H2
InChIKeyBAGHNGQUPOHRLX-UHFFFAOYSA-N
XLogP2.46
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone with MolForge

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Related Compounds

2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
CID 75440676
3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one
CID 110670755
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-morpholin-4-ylethanone
CID 7332710
furan-2-yl(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)methanone
CID 110670703
1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)-2-quinolin-8-ylethanone
CID 75440782
N-tert-butyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carboxamide
CID 110670838
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-2-ylethanone
CID 66426809
N-[1-(dimethylamino)-4-hydroxybutan-2-yl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carboxamide
CID 167836716
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
CID 163351429
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone (CID 128559841) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone is O=C(CC1COc2ccccc2O1)N1CCN2CCOc3cccc1c32.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
The InChIKey is BAGHNGQUPOHRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-19(12-14-13-25-16-5-1-2-6-17(16)26-14)22-9-8-21-10-11-24-18-7-3-4-15(22)20(18)21/h1-7,14H,8-13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone has a molecular weight of 352.39 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone is sourced from PubChem (CID 128559841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).