ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

C22H26FN5O4 — CID 83273585

IUPACethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)cc2C1
InChIInChI=1S/C22H26FN5O4/c1-2-32-22(31)27-8-7-18-16(14-27)13-20(29)28(24-18)15-21(30)26-11-9-25(10-12-26)19-6-4-3-5-17(19)23/h3-6,13H,2,7-12,14-15H2,1H3
InChIKeyFYYKCMGOKBVWCF-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.25
Rot. Bonds4

About ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (PubChem CID 83273585) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
PubChem CID83273585
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Nameethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)cc2C1
InChIInChI=1S/C22H26FN5O4/c1-2-32-22(31)27-8-7-18-16(14-27)13-20(29)28(24-18)15-21(30)26-11-9-25(10-12-26)19-6-4-3-5-17(19)23/h3-6,13H,2,7-12,14-15H2,1H3
InChIKeyFYYKCMGOKBVWCF-UHFFFAOYSA-N
XLogP1.25
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The IUPAC name of ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (CID 83273585) is ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is CCOC(=O)N1CCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)cc2C1.
What is the InChIKey of ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The InChIKey is FYYKCMGOKBVWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-2-32-22(31)27-8-7-18-16(14-27)13-20(29)28(24-18)15-21(30)26-11-9-25(10-12-26)19-6-4-3-5-17(19)23/h3-6,13H,2,7-12,14-15H2,1H3.
What are the key properties of ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 83273585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).