3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C19H17NO3 — CID 883195

IUPAC3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C19H17NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h1-8,11H,9-10,12-13H2
InChIKeyPVKRITUAFNEFSC-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.01
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 883195) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID883195
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C19H17NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h1-8,11H,9-10,12-13H2
InChIKeyPVKRITUAFNEFSC-UHFFFAOYSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.01
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

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623262
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724403
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 883195) is 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCc2ccccc2C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is PVKRITUAFNEFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h1-8,11H,9-10,12-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 307.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 883195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).