3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide

C21H17FN4O4 — CID 9087227

IUPAC3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2oc3c(F)cccc3c2C)c2ccccc2c1=O
InChIInChI=1S/C21H17FN4O4/c1-3-26-21(29)14-8-5-4-7-13(14)16(25-26)19(27)23-24-20(28)17-11(2)12-9-6-10-15(22)18(12)30-17/h4-10H,3H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyCDZKYWGTKYYBPB-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.68
Rot. Bonds3

About 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide

3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 9087227) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID9087227
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2oc3c(F)cccc3c2C)c2ccccc2c1=O
InChIInChI=1S/C21H17FN4O4/c1-3-26-21(29)14-8-5-4-7-13(14)16(25-26)19(27)23-24-20(28)17-11(2)12-9-6-10-15(22)18(12)30-17/h4-10H,3H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyCDZKYWGTKYYBPB-UHFFFAOYSA-N
XLogP2.68
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979948
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
3-benzyl-N'-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 25494783
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-(1-benzofuran-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838626
1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 7923440
N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838624
7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181
N'-(2,6-difluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 29425395
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369876
N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563575

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide (CID 9087227) is 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2oc3c(F)cccc3c2C)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is CDZKYWGTKYYBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-3-26-21(29)14-8-5-4-7-13(14)16(25-26)19(27)23-24-20(28)17-11(2)12-9-6-10-15(22)18(12)30-17/h4-10H,3H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 408.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 9087227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).