tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

C22H22FN5O4 — CID 58483095

IUPACtert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)cc1F
InChIInChI=1S/C22H22FN5O4/c1-22(2,3)32-21(30)27-9-7-15(8-10-27)31-19-12-20(29)28(26-18(19)13-24)14-5-6-17(25-4)16(23)11-14/h5-6,11-12,15H,7-10H2,1-3H3
InChIKeyYFZWSXIBUULUGU-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58483095) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58483095
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Nametert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)cc1F
InChIInChI=1S/C22H22FN5O4/c1-22(2,3)32-21(30)27-9-7-15(8-10-27)31-19-12-20(29)28(26-18(19)13-24)14-5-6-17(25-4)16(23)11-14/h5-6,11-12,15H,7-10H2,1-3H3
InChIKeyYFZWSXIBUULUGU-UHFFFAOYSA-N
XLogP3.57
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (CID 58483095) is tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is [C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)cc1F.
What is the InChIKey of tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YFZWSXIBUULUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-22(2,3)32-21(30)27-9-7-15(8-10-27)31-19-12-20(29)28(26-18(19)13-24)14-5-6-17(25-4)16(23)11-14/h5-6,11-12,15H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58483095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).