3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one

C18H21NO3 — CID 126809497

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)CCO2)N1CCC2(CCO2)CC1
InChIInChI=1S/C18H21NO3/c20-17(19-9-6-18(7-10-19)8-12-22-18)4-2-14-1-3-16-15(13-14)5-11-21-16/h1-4,13H,5-12H2
InChIKeyGWTMZEFJUVABQT-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.42
Rot. Bonds2

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one (PubChem CID 126809497) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
PubChem CID126809497
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)CCO2)N1CCC2(CCO2)CC1
InChIInChI=1S/C18H21NO3/c20-17(19-9-6-18(7-10-19)8-12-22-18)4-2-14-1-3-16-15(13-14)5-11-21-16/h1-4,13H,5-12H2
InChIKeyGWTMZEFJUVABQT-UHFFFAOYSA-N
XLogP2.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)prop-2-en-1-one
CID 77104298
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 24669752
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487618
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 71896445
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31915285
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 39539318
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279831
6-chloro-1'-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758347
(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenol
CID 90352085
(E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione
CID 171527617

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one (CID 126809497) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)CCO2)N1CCC2(CCO2)CC1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one?
The InChIKey is GWTMZEFJUVABQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(19-9-6-18(7-10-19)8-12-22-18)4-2-14-1-3-16-15(13-14)5-11-21-16/h1-4,13H,5-12H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one is sourced from PubChem (CID 126809497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).