(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H26FN5O3 — CID 19156065

IUPAC(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H26FN5O3/c1-14-19-17(24-25-21(29)15-6-8-16(23)9-7-15)4-3-5-18(19)31-20(14)22(30)26-28-12-10-27(2)11-13-28/h6-9H,3-5,10-13H2,1-2H3,(H,25,29)(H,26,30)/b24-17+
InChIKeyOBGDSWRKLRXACS-JJIBRWJFSA-N
MW427.48 g/mol
LogP2.09
Rot. Bonds4

About (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156065) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156065
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H26FN5O3/c1-14-19-17(24-25-21(29)15-6-8-16(23)9-7-15)4-3-5-18(19)31-20(14)22(30)26-28-12-10-27(2)11-13-28/h6-9H,3-5,10-13H2,1-2H3,(H,25,29)(H,26,30)/b24-17+
InChIKeyOBGDSWRKLRXACS-JJIBRWJFSA-N
XLogP2.09
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156065) is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OBGDSWRKLRXACS-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-14-19-17(24-25-21(29)15-6-8-16(23)9-7-15)4-3-5-18(19)31-20(14)22(30)26-28-12-10-27(2)11-13-28/h6-9H,3-5,10-13H2,1-2H3,(H,25,29)(H,26,30)/b24-17+.
What are the key properties of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).