3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide

C23H18FN3O3 — CID 3282395

IUPAC3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18FN3O3/c1-2-30-18-13-11-17(12-14-18)27-23(29)20-6-4-3-5-19(20)21(26-27)22(28)25-16-9-7-15(24)8-10-16/h3-14H,2H2,1H3,(H,25,28)
InChIKeyKZHCRVDVPVCMQE-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.18
Rot. Bonds5

About 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide

3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3282395) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3282395
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18FN3O3/c1-2-30-18-13-11-17(12-14-18)27-23(29)20-6-4-3-5-19(20)21(26-27)22(28)25-16-9-7-15(24)8-10-16/h3-14H,2H2,1H3,(H,25,28)
InChIKeyKZHCRVDVPVCMQE-UHFFFAOYSA-N
XLogP4.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide (CID 3282395) is 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is KZHCRVDVPVCMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-2-30-18-13-11-17(12-14-18)27-23(29)20-6-4-3-5-19(20)21(26-27)22(28)25-16-9-7-15(24)8-10-16/h3-14H,2H2,1H3,(H,25,28).
What are the key properties of 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide?
3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3282395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).