2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C22H19FN4O4 — CID 53307417

IUPAC2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(C#N)c3)ccc2=O)c1
InChIInChI=1S/C22H19FN4O4/c1-30-7-8-31-22(29)25-18-4-2-3-15(10-18)12-20-21(28)5-6-27(26-20)19-11-16(14-24)9-17(23)13-19/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,29)
InChIKeyNXHZSTPIRRQHPM-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.03
Rot. Bonds7

About 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 53307417) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID53307417
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(C#N)c3)ccc2=O)c1
InChIInChI=1S/C22H19FN4O4/c1-30-7-8-31-22(29)25-18-4-2-3-15(10-18)12-20-21(28)5-6-27(26-20)19-11-16(14-24)9-17(23)13-19/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,29)
InChIKeyNXHZSTPIRRQHPM-UHFFFAOYSA-N
XLogP3.03
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 53307417) is 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is COCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(C#N)c3)ccc2=O)c1.
What is the InChIKey of 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is NXHZSTPIRRQHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-30-7-8-31-22(29)25-18-4-2-3-15(10-18)12-20-21(28)5-6-27(26-20)19-11-16(14-24)9-17(23)13-19/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,29).
What are the key properties of 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 422.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-[[1-(3-cyano-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53307417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).