(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C19H20N2O2 — CID 121153311

IUPAC(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H20N2O2/c22-19(8-7-18-6-3-11-23-18)21-13-17(14-21)20-10-9-15-4-1-2-5-16(15)12-20/h1-8,11,17H,9-10,12-14H2/b8-7+
InChIKeyFGYYEHNBMCVYQY-BQYQJAHWSA-N
MW308.38 g/mol
LogP2.56
Rot. Bonds3

About (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 121153311) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID121153311
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H20N2O2/c22-19(8-7-18-6-3-11-23-18)21-13-17(14-21)20-10-9-15-4-1-2-5-16(15)12-20/h1-8,11,17H,9-10,12-14H2/b8-7+
InChIKeyFGYYEHNBMCVYQY-BQYQJAHWSA-N
XLogP2.56
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.56
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
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 124711878
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121017214
3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 76870343
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
1-[[1-[3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]methyl]pyrrolidine-2,5-dione
CID 171137197
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 121153311) is (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is FGYYEHNBMCVYQY-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-19(8-7-18-6-3-11-23-18)21-13-17(14-21)20-10-9-15-4-1-2-5-16(15)12-20/h1-8,11,17H,9-10,12-14H2/b8-7+.
What are the key properties of (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 308.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 121153311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).