2-cyclopropylmethyl-4-[2,2-di(tert-butoxycarbonyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2H-pyridazin-3-one

HCID 21991610

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(-c2cc(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)n(CC3CC3)n2)cc1F
InChIKey: IGFVWPYCKFPNJV-UHFFFAOYSA-N
Molecular formula: C27H35FN2O6
Average molar mass: 502.6 g/mol
Monoisotopic mass: 502.247915

Names & identifiers

Preferred name: 2-cyclopropylmethyl-4-[2,2-di(tert-butoxycarbonyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2H-pyridazin-3-one
IUPAC: ditert-butyl 2-[[2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl]propanedioate

Names & synonyms

SCHEMBL1924761IGFVWPYCKFPNJV-UHFFFAOYSA-N2-cyclopropylmethyl-4-[2,2-di(tert-butoxycarbonyl)ethyl]-6-(3-fluoro-4-methoxyphenyl)-2H-pyridazin-3-one

Database identifiers

PubChem CID: 21991610

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 94.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 12
Heavy atoms: 36
Formal charge: 0
Complexity: 884

Related reactions

8 records

New reaction record

HRID 8039As productuspto-grants-2006_08

HRID 8040As reactantuspto-grants-2006_08

HRID 666569As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 982811As reactantuspto-grants-2005_03

HRID 982812As reactantuspto-grants-2005_03

HRID 985031As reactantuspto-grants-2005_03

HRID 1348779As productuspto-grants-2007_05

HRID 1348780As reactantuspto-grants-2007_05

Compound notes

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