3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide

C24H20FN3O3 — CID 4230026

IUPAC3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H20FN3O3/c1-2-31-19-13-11-18(12-14-19)28-24(30)21-6-4-3-5-20(21)22(27-28)23(29)26-15-16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyZIYVKVBSQSBBCG-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.85
Rot. Bonds6

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

3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide (PubChem CID 4230026) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide
PubChem CID4230026
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H20FN3O3/c1-2-31-19-13-11-18(12-14-19)28-24(30)21-6-4-3-5-20(21)22(27-28)23(29)26-15-16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyZIYVKVBSQSBBCG-UHFFFAOYSA-N
XLogP3.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.85
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)methyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide (CID 4230026) is 3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is ZIYVKVBSQSBBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-2-31-19-13-11-18(12-14-19)28-24(30)21-6-4-3-5-20(21)22(27-28)23(29)26-15-16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,26,29).
What are the key properties of 3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide?
3-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.85, 6 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)methyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4230026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).