ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate

C20H22FN3O5 — CID 18568932

IUPACethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)C1
InChIInChI=1S/C20H22FN3O5/c1-3-29-20(27)13-5-4-10-23(12-13)19(26)18-16(28-2)11-17(25)24(22-18)15-8-6-14(21)7-9-15/h6-9,11,13H,3-5,10,12H2,1-2H3
InChIKeyFAYPPKTVZMDPLL-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.80
Rot. Bonds5

About ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 18568932) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
PubChem CID18568932
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Nameethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)C1
InChIInChI=1S/C20H22FN3O5/c1-3-29-20(27)13-5-4-10-23(12-13)19(26)18-16(28-2)11-17(25)24(22-18)15-8-6-14(21)7-9-15/h6-9,11,13H,3-5,10,12H2,1-2H3
InChIKeyFAYPPKTVZMDPLL-UHFFFAOYSA-N
XLogP1.80
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate (CID 18568932) is ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)C1.
What is the InChIKey of ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is FAYPPKTVZMDPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-3-29-20(27)13-5-4-10-23(12-13)19(26)18-16(28-2)11-17(25)24(22-18)15-8-6-14(21)7-9-15/h6-9,11,13H,3-5,10,12H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 18568932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).