3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C17H17NO3 — CID 76870343

IUPAC3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)C=Cc1ccco1)CC2
InChIInChI=1S/C17H17NO3/c1-20-16-5-4-13-8-9-18(12-14(13)11-16)17(19)7-6-15-3-2-10-21-15/h2-7,10-11H,8-9,12H2,1H3
InChIKeyJLUIVAOMUFXEMR-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.89
Rot. Bonds3

About 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 76870343) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID76870343
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)C=Cc1ccco1)CC2
InChIInChI=1S/C17H17NO3/c1-20-16-5-4-13-8-9-18(12-14(13)11-16)17(19)7-6-15-3-2-10-21-15/h2-7,10-11H,8-9,12H2,1H3
InChIKeyJLUIVAOMUFXEMR-UHFFFAOYSA-N
XLogP2.89
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.89
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

(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 2166410
1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 76870344
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7505901
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(furan-2-yl)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 71960841
N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide
CID 76644382
(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 121153311
6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 154047957
3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4896529
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 119182591
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 76870343) is 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is COc1ccc2c(c1)CN(C(=O)C=Cc1ccco1)CC2.
What is the InChIKey of 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is JLUIVAOMUFXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-16-5-4-13-8-9-18(12-14(13)11-16)17(19)7-6-15-3-2-10-21-15/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 76870343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).