(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C20H20FNO3 — CID 2475872

IUPAC(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(F)cc1)CC2
InChIInChI=1S/C20H20FNO3/c1-24-18-11-15-9-10-22(13-16(15)12-19(18)25-2)20(23)8-5-14-3-6-17(21)7-4-14/h3-8,11-12H,9-10,13H2,1-2H3/b8-5+
InChIKeyFJAMUJOPVUKFSJ-VMPITWQZSA-N
MW341.38 g/mol
LogP3.44
Rot. Bonds4

About (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 2475872) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID2475872
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(F)cc1)CC2
InChIInChI=1S/C20H20FNO3/c1-24-18-11-15-9-10-22(13-16(15)12-19(18)25-2)20(23)8-5-14-3-6-17(21)7-4-14/h3-8,11-12H,9-10,13H2,1-2H3/b8-5+
InChIKeyFJAMUJOPVUKFSJ-VMPITWQZSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

Laudanosine
CID 73397
(+-)-Laudanosine
CID 15548
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Csh 068
CID 259676
N-Methylcorydaldine
CID 303906
5,8,13,13a-Tetrahydro-2,3,10,11-tetramethoxy-6H-dibenzo(a,g)quinolizine
CID 10653
4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)Phenol
CID 98348
Carnegine
CID 22646
1-(7-Hydroxy-6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 24812799
Armepavine
CID 442169
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-piperidinecarboxamide
CID 3238551

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 2475872) is (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one is COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(F)cc1)CC2.
What is the InChIKey of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is FJAMUJOPVUKFSJ-VMPITWQZSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-24-18-11-15-9-10-22(13-16(15)12-19(18)25-2)20(23)8-5-14-3-6-17(21)7-4-14/h3-8,11-12H,9-10,13H2,1-2H3/b8-5+.
What are the key properties of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 341.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 2475872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).