(E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

C20H20FNO2 — CID 86954473

IUPAC(E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCc3ccc(F)cc3C2C)c1
InChIInChI=1S/C20H20FNO2/c1-14-19-13-17(21)8-7-16(19)10-11-22(14)20(23)9-6-15-4-3-5-18(12-15)24-2/h3-9,12-14H,10-11H2,1-2H3/b9-6+
InChIKeyUAYHEVTYIKWLMM-RMKNXTFCSA-N
MW325.38 g/mol
LogP3.99
Rot. Bonds3

About (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 86954473) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID86954473
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name(E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCc3ccc(F)cc3C2C)c1
InChIInChI=1S/C20H20FNO2/c1-14-19-13-17(21)8-7-16(19)10-11-22(14)20(23)9-6-15-4-3-5-18(12-15)24-2/h3-9,12-14H,10-11H2,1-2H3/b9-6+
InChIKeyUAYHEVTYIKWLMM-RMKNXTFCSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (CID 86954473) is (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCc3ccc(F)cc3C2C)c1.
What is the InChIKey of (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is UAYHEVTYIKWLMM-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-14-19-13-17(21)8-7-16(19)10-11-22(14)20(23)9-6-15-4-3-5-18(12-15)24-2/h3-9,12-14H,10-11H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 325.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 86954473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).