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

C19H20FN3O4 — CID 18963938

IUPAC1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H20FN3O4/c20-15-3-1-13(2-4-15)12-22-8-7-14-11-16(5-6-17(14)18(22)24)27-10-9-23(26)19(21)25/h1-6,11,26H,7-10,12H2,(H2,21,25)
InChIKeyLUCMYYRLYDAXLX-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.17
Rot. Bonds6

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

1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (PubChem CID 18963938) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
PubChem CID18963938
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H20FN3O4/c20-15-3-1-13(2-4-15)12-22-8-7-14-11-16(5-6-17(14)18(22)24)27-10-9-23(26)19(21)25/h1-6,11,26H,7-10,12H2,(H2,21,25)
InChIKeyLUCMYYRLYDAXLX-UHFFFAOYSA-N
XLogP2.17
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.17
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-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (CID 18963938) is 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is NC(=O)N(O)CCOc1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The InChIKey is LUCMYYRLYDAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c20-15-3-1-13(2-4-15)12-22-8-7-14-11-16(5-6-17(14)18(22)24)27-10-9-23(26)19(21)25/h1-6,11,26H,7-10,12H2,(H2,21,25).
What are the key properties of 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea has a molecular weight of 373.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is sourced from PubChem (CID 18963938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).