1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea

C22H23N3O5 — CID 19784333

IUPAC1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(CC1=Cc3ccccc3OC1)C2=O
InChIInChI=1S/C22H23N3O5/c23-22(27)25(28)9-10-29-18-5-6-19-16(12-18)7-8-24(21(19)26)13-15-11-17-3-1-2-4-20(17)30-14-15/h1-6,11-12,28H,7-10,13-14H2,(H2,23,27)
InChIKeyDIQIIXHGOLVELF-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.31
Rot. Bonds6

About 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea

1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (PubChem CID 19784333) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
PubChem CID19784333
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(CC1=Cc3ccccc3OC1)C2=O
InChIInChI=1S/C22H23N3O5/c23-22(27)25(28)9-10-29-18-5-6-19-16(12-18)7-8-24(21(19)26)13-15-11-17-3-1-2-4-20(17)30-14-15/h1-6,11-12,28H,7-10,13-14H2,(H2,23,27)
InChIKeyDIQIIXHGOLVELF-UHFFFAOYSA-N
XLogP2.31
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea (CID 19784333) is 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is NC(=O)N(O)CCOc1ccc2c(c1)CCN(CC1=Cc3ccccc3OC1)C2=O.
What is the InChIKey of 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
The InChIKey is DIQIIXHGOLVELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c23-22(27)25(28)9-10-29-18-5-6-19-16(12-18)7-8-24(21(19)26)13-15-11-17-3-1-2-4-20(17)30-14-15/h1-6,11-12,28H,7-10,13-14H2,(H2,23,27).
What are the key properties of 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea?
1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea has a molecular weight of 409.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2H-chromen-3-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea is sourced from PubChem (CID 19784333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).