N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide

C22H19FN4O3 — CID 9418539

IUPACN'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
SMILESCc1ccc2c(CC(=O)NNC(=O)c3cncn3-c3ccc(F)cc3)coc2c1C
InChIInChI=1S/C22H19FN4O3/c1-13-3-8-18-15(11-30-21(18)14(13)2)9-20(28)25-26-22(29)19-10-24-12-27(19)17-6-4-16(23)5-7-17/h3-8,10-12H,9H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyIOWKBZSLQFSGOI-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.38
Rot. Bonds4

About N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide

N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide (PubChem CID 9418539) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
PubChem CID9418539
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC NameN'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
SMILESCc1ccc2c(CC(=O)NNC(=O)c3cncn3-c3ccc(F)cc3)coc2c1C
InChIInChI=1S/C22H19FN4O3/c1-13-3-8-18-15(11-30-21(18)14(13)2)9-20(28)25-26-22(29)19-10-24-12-27(19)17-6-4-16(23)5-7-17/h3-8,10-12H,9H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyIOWKBZSLQFSGOI-UHFFFAOYSA-N
XLogP3.38
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N'-[2-(2-fluorophenyl)acetyl]imidazole-4-carbohydrazide
CID 17474621
ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate
CID 43002854
N'-acetyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetohydrazide
CID 17435910
N-(4-fluorophenyl)-2-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 25437345
3-(4-fluorophenyl)-N'-[(3S)-3-phenylbutanoyl]imidazole-4-carbohydrazide
CID 40591024
3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 5092120
N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9158171
N'-(2-benzylsulfanylacetyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9418556
3-(4-fluorophenyl)-N'-[3-(1H-indol-3-yl)propanoyl]imidazole-4-carbohydrazide
CID 4795823
N-tert-butyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 8779926
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 26266062
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 11941116

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The IUPAC name of N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide (CID 9418539) is N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide is Cc1ccc2c(CC(=O)NNC(=O)c3cncn3-c3ccc(F)cc3)coc2c1C.
What is the InChIKey of N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The InChIKey is IOWKBZSLQFSGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-13-3-8-18-15(11-30-21(18)14(13)2)9-20(28)25-26-22(29)19-10-24-12-27(19)17-6-4-16(23)5-7-17/h3-8,10-12H,9H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide has a molecular weight of 406.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide is sourced from PubChem (CID 9418539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).