N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide

C23H17F2N3O3 — CID 3441628

IUPACN-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)Nc3c(F)cccc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H17F2N3O3/c1-2-31-15-12-10-14(11-13-15)28-23(30)17-7-4-3-6-16(17)20(27-28)22(29)26-21-18(24)8-5-9-19(21)25/h3-13H,2H2,1H3,(H,26,29)
InChIKeySPSJNAVZERKYDC-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.31
Rot. Bonds5

About N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide

N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3441628) has the molecular formula C23H17F2N3O3 and a molecular weight of 421.40 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3441628
Molecular FormulaC23H17F2N3O3
Molecular Weight421.40 g/mol
Exact Mass421.12
IUPAC NameN-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)Nc3c(F)cccc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H17F2N3O3/c1-2-31-15-12-10-14(11-13-15)28-23(30)17-7-4-3-6-16(17)20(27-28)22(29)26-21-18(24)8-5-9-19(21)25/h3-13H,2H2,1H3,(H,26,29)
InChIKeySPSJNAVZERKYDC-UHFFFAOYSA-N
XLogP4.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3441628) is N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)Nc3c(F)cccc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is SPSJNAVZERKYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3/c1-2-31-15-12-10-14(11-13-15)28-23(30)17-7-4-3-6-16(17)20(27-28)22(29)26-21-18(24)8-5-9-19(21)25/h3-13H,2H2,1H3,(H,26,29).
What are the key properties of N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3441628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).