tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate

C22H27FN4O4 — CID 74974845

IUPACtert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate
SMILESCC(=NOc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)nn1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O4/c1-15(16-5-7-17(23)8-6-16)26-31-20-10-9-19(24-25-20)29-18-11-13-27(14-12-18)21(28)30-22(2,3)4/h5-10,18H,11-14H2,1-4H3
InChIKeyPHNNSBYYBUKDCO-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate (PubChem CID 74974845) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate
PubChem CID74974845
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate
SMILESCC(=NOc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)nn1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O4/c1-15(16-5-7-17(23)8-6-16)26-31-20-10-9-19(24-25-20)29-18-11-13-27(14-12-18)21(28)30-22(2,3)4/h5-10,18H,11-14H2,1-4H3
InChIKeyPHNNSBYYBUKDCO-UHFFFAOYSA-N
XLogP4.20
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate (CID 74974845) is tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate is CC(=NOc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)nn1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is PHNNSBYYBUKDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-15(16-5-7-17(23)8-6-16)26-31-20-10-9-19(24-25-20)29-18-11-13-27(14-12-18)21(28)30-22(2,3)4/h5-10,18H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 74974845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).