4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide

C21H20FN5O4 — CID 4799558

IUPAC4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H20FN5O4/c1-11(2)16(23-18(28)12-7-9-13(22)10-8-12)20(30)26-27-21(31)17-14-5-3-4-6-15(14)19(29)25-24-17/h3-11,16H,1-2H3,(H,23,28)(H,25,29)(H,26,30)(H,27,31)
InChIKeyMAWKOCLXUIUFDX-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.28
Rot. Bonds5

About 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 4799558) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID4799558
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H20FN5O4/c1-11(2)16(23-18(28)12-7-9-13(22)10-8-12)20(30)26-27-21(31)17-14-5-3-4-6-15(14)19(29)25-24-17/h3-11,16H,1-2H3,(H,23,28)(H,25,29)(H,26,30)(H,27,31)
InChIKeyMAWKOCLXUIUFDX-UHFFFAOYSA-N
XLogP1.28
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.28
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

N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 17441646
N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55944718
4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39950270
N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
N'-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55635204
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
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-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide (CID 4799558) is 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is MAWKOCLXUIUFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-11(2)16(23-18(28)12-7-9-13(22)10-8-12)20(30)26-27-21(31)17-14-5-3-4-6-15(14)19(29)25-24-17/h3-11,16H,1-2H3,(H,23,28)(H,25,29)(H,26,30)(H,27,31).
What are the key properties of 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 425.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 4799558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).