1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C21H21NO2 — CID 166130047

IUPAC1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3ccc(C4CC4)cc3)cc2C1
InChIInChI=1S/C21H21NO2/c1-2-21(23)22-12-11-17-7-10-20(13-18(17)14-22)24-19-8-5-16(6-9-19)15-3-4-15/h2,5-10,13,15H,1,3-4,11-12,14H2
InChIKeyQOVUJVVBQGKBRR-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.43
Rot. Bonds4

About 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166130047) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166130047
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3ccc(C4CC4)cc3)cc2C1
InChIInChI=1S/C21H21NO2/c1-2-21(23)22-12-11-17-7-10-20(13-18(17)14-22)24-19-8-5-16(6-9-19)15-3-4-15/h2,5-10,13,15H,1,3-4,11-12,14H2
InChIKeyQOVUJVVBQGKBRR-UHFFFAOYSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.43
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

1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130044
3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
CID 166130003
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130078
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130110
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096966
1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid
CID 174236253
3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid
CID 58493885
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172888807

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166130047) is 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Oc3ccc(C4CC4)cc3)cc2C1.
What is the InChIKey of 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is QOVUJVVBQGKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-21(23)22-12-11-17-7-10-20(13-18(17)14-22)24-19-8-5-16(6-9-19)15-3-4-15/h2,5-10,13,15H,1,3-4,11-12,14H2.
What are the key properties of 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 319.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166130047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).