1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea

C21H22FN3O4 — CID 18963961

IUPAC1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(C/C=C/c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H22FN3O4/c22-17-5-3-15(4-6-17)2-1-10-24-11-9-16-14-18(7-8-19(16)20(24)26)29-13-12-25(28)21(23)27/h1-8,14,28H,9-13H2,(H2,23,27)/b2-1+
InChIKeyWCOUJWZJTANWAM-OWOJBTEDSA-N
MW399.42 g/mol
LogP2.69
Rot. Bonds7

About 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea

1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (PubChem CID 18963961) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
PubChem CID18963961
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(C/C=C/c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H22FN3O4/c22-17-5-3-15(4-6-17)2-1-10-24-11-9-16-14-18(7-8-19(16)20(24)26)29-13-12-25(28)21(23)27/h1-8,14,28H,9-13H2,(H2,23,27)/b2-1+
InChIKeyWCOUJWZJTANWAM-OWOJBTEDSA-N
XLogP2.69
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (CID 18963961) is 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is NC(=O)N(O)CCOc1ccc2c(c1)CCN(C/C=C/c1ccc(F)cc1)C2=O.
What is the InChIKey of 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The InChIKey is WCOUJWZJTANWAM-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-17-5-3-15(4-6-17)2-1-10-24-11-9-16-14-18(7-8-19(16)20(24)26)29-13-12-25(28)21(23)27/h1-8,14,28H,9-13H2,(H2,23,27)/b2-1+.
What are the key properties of 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea has a molecular weight of 399.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is sourced from PubChem (CID 18963961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).