phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate

C21H13FN2O3 — CID 1485894

IUPACphenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(Oc1ccccc1)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H13FN2O3/c22-14-10-12-15(13-11-14)24-20(25)18-9-5-4-8-17(18)19(23-24)21(26)27-16-6-2-1-3-7-16/h1-13H
InChIKeyCSQTYEYZBQBZNX-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.74
Rot. Bonds3

About phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate

phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate (PubChem CID 1485894) has the molecular formula C21H13FN2O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate
PubChem CID1485894
Molecular FormulaC21H13FN2O3
Molecular Weight360.34 g/mol
Exact Mass360.09
IUPAC Namephenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(Oc1ccccc1)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H13FN2O3/c22-14-10-12-15(13-11-14)24-20(25)18-9-5-4-8-17(18)19(23-24)21(26)27-16-6-2-1-3-7-16/h1-13H
InChIKeyCSQTYEYZBQBZNX-UHFFFAOYSA-N
XLogP3.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate (CID 1485894) is phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate is O=C(Oc1ccccc1)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12.
What is the InChIKey of phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is CSQTYEYZBQBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O3/c22-14-10-12-15(13-11-14)24-20(25)18-9-5-4-8-17(18)19(23-24)21(26)27-16-6-2-1-3-7-16/h1-13H.
What are the key properties of phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate?
phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 360.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-fluorophenyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 1485894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).