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

C16H15NO2 — CID 2166410

IUPAC(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15NO2/c18-16(8-7-15-6-3-11-19-15)17-10-9-13-4-1-2-5-14(13)12-17/h1-8,11H,9-10,12H2/b8-7-
InChIKeyDDGHLHGGZLYHOR-FPLPWBNLSA-N
MW253.30 g/mol
LogP2.88
Rot. Bonds2

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

(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 2166410) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID2166410
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15NO2/c18-16(8-7-15-6-3-11-19-15)17-10-9-13-4-1-2-5-14(13)12-17/h1-8,11H,9-10,12H2/b8-7-
InChIKeyDDGHLHGGZLYHOR-FPLPWBNLSA-N
XLogP2.88
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 121153311
3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 76870343
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
4-[3-(furan-2-yl)prop-2-enoyl]piperazin-2-one
CID 75354993
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
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 43521483
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5445738

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 2166410) is (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C\c1ccco1)N1CCc2ccccc2C1.
What is the InChIKey of (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is DDGHLHGGZLYHOR-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H15NO2/c18-16(8-7-15-6-3-11-19-15)17-10-9-13-4-1-2-5-14(13)12-17/h1-8,11H,9-10,12H2/b8-7-.
What are the key properties of (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 253.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 2166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).