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

C18H17FN2O — CID 166130110

IUPAC1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H17FN2O/c1-2-18(22)21-10-9-13-3-6-17(11-14(13)12-21)20-16-7-4-15(19)5-8-16/h2-8,11,20H,1,9-10,12H2
InChIKeyFNSXUZCPUMQAOZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.64
Rot. Bonds3

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

1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166130110) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166130110
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H17FN2O/c1-2-18(22)21-10-9-13-3-6-17(11-14(13)12-21)20-16-7-4-15(19)5-8-16/h2-8,11,20H,1,9-10,12H2
InChIKeyFNSXUZCPUMQAOZ-UHFFFAOYSA-N
XLogP3.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172888807
1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen
CID 166130038
1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid
CID 174236253
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 172889234
1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130044
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 172888637
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166130110) is 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Nc3ccc(F)cc3)cc2C1.
What is the InChIKey of 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is FNSXUZCPUMQAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-2-18(22)21-10-9-13-3-6-17(11-14(13)12-21)20-16-7-4-15(19)5-8-16/h2-8,11,20H,1,9-10,12H2.
What are the key properties of 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 296.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166130110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).