[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate

C21H18FNO3 — CID 19778165

IUPAC[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2ccc(F)cc2)n(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H18FNO3/c1-4-18(24)26-20-16-7-5-6-8-17(16)21(25)23(13(2)3)19(20)14-9-11-15(22)12-10-14/h4-13H,1H2,2-3H3
InChIKeyYEYAZYDZVXHHMJ-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.48
Rot. Bonds4

About [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate

[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate (PubChem CID 19778165) has the molecular formula C21H18FNO3 and a molecular weight of 351.38 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate
PubChem CID19778165
Molecular FormulaC21H18FNO3
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Name[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2ccc(F)cc2)n(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H18FNO3/c1-4-18(24)26-20-16-7-5-6-8-17(16)21(25)23(13(2)3)19(20)14-9-11-15(22)12-10-14/h4-13H,1H2,2-3H3
InChIKeyYEYAZYDZVXHHMJ-UHFFFAOYSA-N
XLogP4.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate with MolForge

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Related Compounds

methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
CID 2095769
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CID 25162229
N-(2-(dimethylamino)ethyl)-2-(1-oxo-1H-isochromen-3-yl)benzamide
CID 8070259
N-benzyl-N-methyl-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005263
2-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11397096
Benphthalate
CID 162848
Methyl 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]carbonyl}benzoate
CID 16190811
N-(3-(Benzoyloxy)-1-methylbutyl)-N-methylbenzamide
CID 90020922
(6-benzyl-5-oxo-11H-indeno[1,2-c]isoquinolin-11-yl) acetate
CID 44455562
Methyl 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}benzoate
CID 70759121
Methyl 2-(2-ethylpiperidine-1-carbonyl)benzoate
CID 172433705
N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]-2-methylbenzamide
CID 172455223

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate?
The IUPAC name of [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate (CID 19778165) is [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate?
The canonical SMILES for [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate is C=CC(=O)Oc1c(-c2ccc(F)cc2)n(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate?
The InChIKey is YEYAZYDZVXHHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3/c1-4-18(24)26-20-16-7-5-6-8-17(16)21(25)23(13(2)3)19(20)14-9-11-15(22)12-10-14/h4-13H,1H2,2-3H3.
What are the key properties of [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate?
[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate has a molecular weight of 351.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl] prop-2-enoate is sourced from PubChem (CID 19778165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).