3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C18H18BrNO4 — CID 4896529

IUPAC3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(Br)o1)CC2
InChIInChI=1S/C18H18BrNO4/c1-22-15-9-12-7-8-20(11-13(12)10-16(15)23-2)18(21)6-4-14-3-5-17(19)24-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyTUDMLIRMLWNXSY-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.66
Rot. Bonds4

About 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 4896529) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID4896529
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(Br)o1)CC2
InChIInChI=1S/C18H18BrNO4/c1-22-15-9-12-7-8-20(11-13(12)10-16(15)23-2)18(21)6-4-14-3-5-17(19)24-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyTUDMLIRMLWNXSY-UHFFFAOYSA-N
XLogP3.66
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 26887326
5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 38447022
(E)-3-[2-(difluoromethoxy)phenyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 46428291
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 76870343
5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide
CID 175821655
4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide
CID 175338873
(5-bromothiophen-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26887367
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 4896529) is 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is COc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(Br)o1)CC2.
What is the InChIKey of 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is TUDMLIRMLWNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-22-15-9-12-7-8-20(11-13(12)10-16(15)23-2)18(21)6-4-14-3-5-17(19)24-14/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 392.25 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 4896529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).