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

C25H24FN3O4 — CID 18963877

IUPAC1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(Cc1ccccc1-c1ccc(F)cc1)C2=O
InChIInChI=1S/C25H24FN3O4/c26-20-7-5-17(6-8-20)22-4-2-1-3-19(22)16-28-12-11-18-15-21(9-10-23(18)24(28)30)33-14-13-29(32)25(27)31/h1-10,15,32H,11-14,16H2,(H2,27,31)
InChIKeyYOCRDVKSSLPTRP-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.84
Rot. Bonds7

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

1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (PubChem CID 18963877) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
PubChem CID18963877
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(Cc1ccccc1-c1ccc(F)cc1)C2=O
InChIInChI=1S/C25H24FN3O4/c26-20-7-5-17(6-8-20)22-4-2-1-3-19(22)16-28-12-11-18-15-21(9-10-23(18)24(28)30)33-14-13-29(32)25(27)31/h1-10,15,32H,11-14,16H2,(H2,27,31)
InChIKeyYOCRDVKSSLPTRP-UHFFFAOYSA-N
XLogP3.84
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.84
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-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (CID 18963877) is 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is NC(=O)N(O)CCOc1ccc2c(c1)CCN(Cc1ccccc1-c1ccc(F)cc1)C2=O.
What is the InChIKey of 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The InChIKey is YOCRDVKSSLPTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c26-20-7-5-17(6-8-20)22-4-2-1-3-19(22)16-28-12-11-18-15-21(9-10-23(18)24(28)30)33-14-13-29(32)25(27)31/h1-10,15,32H,11-14,16H2,(H2,27,31).
What are the key properties of 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea has a molecular weight of 449.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is sourced from PubChem (CID 18963877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).