2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide

C18H13F2N5O4 — CID 55486716

IUPAC2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(F)cc1F)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H13F2N5O4/c19-9-5-6-12(13(20)7-9)16(27)21-8-14(26)22-25-18(29)15-10-3-1-2-4-11(10)17(28)24-23-15/h1-7H,8H2,(H,21,27)(H,22,26)(H,24,28)(H,25,29)
InChIKeyCPZKHEMULXTHMA-UHFFFAOYSA-N
MW401.33 g/mol
LogP0.39
Rot. Bonds4

About 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide

2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide (PubChem CID 55486716) has the molecular formula C18H13F2N5O4 and a molecular weight of 401.33 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide
PubChem CID55486716
Molecular FormulaC18H13F2N5O4
Molecular Weight401.33 g/mol
Exact Mass401.09
IUPAC Name2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(F)cc1F)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H13F2N5O4/c19-9-5-6-12(13(20)7-9)16(27)21-8-14(26)22-25-18(29)15-10-3-1-2-4-11(10)17(28)24-23-15/h1-7H,8H2,(H,21,27)(H,22,26)(H,24,28)(H,25,29)
InChIKeyCPZKHEMULXTHMA-UHFFFAOYSA-N
XLogP0.39
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N'-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]benzohydrazide
CID 21213678
N'-[2-(2,4-dichlorophenyl)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907375
N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N'-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55635204
N-[2-(2-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 27847901
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2,4-difluorobenzamide
CID 108571301
N-(4-fluoro-2-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18076741
4-oxo-N'-(2,3,4,5,6-pentafluorophenyl)-3H-phthalazine-1-carbohydrazide
CID 17435460
N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 4849396
2,4-difluoro-N-[3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 30457128
4-oxo-N'-(2-phenylbenzoyl)-3H-phthalazine-1-carbohydrazide
CID 27565264

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide (CID 55486716) is 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide is O=C(CNC(=O)c1ccc(F)cc1F)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide?
The InChIKey is CPZKHEMULXTHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O4/c19-9-5-6-12(13(20)7-9)16(27)21-8-14(26)22-25-18(29)15-10-3-1-2-4-11(10)17(28)24-23-15/h1-7H,8H2,(H,21,27)(H,22,26)(H,24,28)(H,25,29).
What are the key properties of 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide?
2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide has a molecular weight of 401.33 g/mol, XLogP of 0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 55486716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).