ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C22H20FN3O3 — CID 18571485

IUPACethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCc2ccccc2C1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)21-19(25-12-11-15-5-3-4-6-16(15)14-25)13-20(27)26(24-21)18-9-7-17(23)8-10-18/h3-10,13H,2,11-12,14H2,1H3
InChIKeySNWZPLDRKHIFOJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.11
Rot. Bonds4

About ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18571485) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18571485
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCc2ccccc2C1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)21-19(25-12-11-15-5-3-4-6-16(15)14-25)13-20(27)26(24-21)18-9-7-17(23)8-10-18/h3-10,13H,2,11-12,14H2,1H3
InChIKeySNWZPLDRKHIFOJ-UHFFFAOYSA-N
XLogP3.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18571485) is ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCc2ccccc2C1.
What is the InChIKey of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is SNWZPLDRKHIFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-2-29-22(28)21-19(25-12-11-15-5-3-4-6-16(15)14-25)13-20(27)26(24-21)18-9-7-17(23)8-10-18/h3-10,13H,2,11-12,14H2,1H3.
What are the key properties of ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).