3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

C21H20F2N4O2 — CID 9466306

IUPAC3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C(/C)c2c(F)cccc2F)c2ccccc2c1=O
InChIInChI=1S/C21H20F2N4O2/c1-3-4-12-27-21(29)15-9-6-5-8-14(15)19(26-27)20(28)25-24-13(2)18-16(22)10-7-11-17(18)23/h5-11H,3-4,12H2,1-2H3,(H,25,28)/b24-13-
InChIKeyZILUZNLXQVFGND-CFRMEGHHSA-N
MW398.41 g/mol
LogP3.63
Rot. Bonds6

About 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 9466306) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID9466306
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C(/C)c2c(F)cccc2F)c2ccccc2c1=O
InChIInChI=1S/C21H20F2N4O2/c1-3-4-12-27-21(29)15-9-6-5-8-14(15)19(26-27)20(28)25-24-13(2)18-16(22)10-7-11-17(18)23/h5-11H,3-4,12H2,1-2H3,(H,25,28)/b24-13-
InChIKeyZILUZNLXQVFGND-CFRMEGHHSA-N
XLogP3.63
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-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

Related Compounds

N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9151712
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844
3-butyl-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466295
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811422
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135582496

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 9466306) is 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)N/N=C(/C)c2c(F)cccc2F)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is ZILUZNLXQVFGND-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-3-4-12-27-21(29)15-9-6-5-8-14(15)19(26-27)20(28)25-24-13(2)18-16(22)10-7-11-17(18)23/h5-11H,3-4,12H2,1-2H3,(H,25,28)/b24-13-.
What are the key properties of 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9466306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).