(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H21FN4O2 — CID 19161467

IUPAC(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2c1/C(=N/Nc1ccc(F)cc1)CCC2
InChIInChI=1S/C22H21FN4O2/c1-14-20-18(27-26-17-9-7-16(23)8-10-17)5-2-6-19(20)29-21(14)22(28)25-13-15-4-3-11-24-12-15/h3-4,7-12,26H,2,5-6,13H2,1H3,(H,25,28)/b27-18+
InChIKeyOEVFSIMVXRMVSP-OVVQPSECSA-N
MW392.43 g/mol
LogP4.20
Rot. Bonds5

About (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161467) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161467
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2c1/C(=N/Nc1ccc(F)cc1)CCC2
InChIInChI=1S/C22H21FN4O2/c1-14-20-18(27-26-17-9-7-16(23)8-10-17)5-2-6-19(20)29-21(14)22(28)25-13-15-4-3-11-24-12-15/h3-4,7-12,26H,2,5-6,13H2,1H3,(H,25,28)/b27-18+
InChIKeyOEVFSIMVXRMVSP-OVVQPSECSA-N
XLogP4.20
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162976
(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163144
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162304
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160123
(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156429
(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161460
(4E)-3-methyl-4-(phenylhydrazinylidene)-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161910
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158556
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158757
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158612
N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158442

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161467) is (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2cccnc2)oc2c1/C(=N/Nc1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OEVFSIMVXRMVSP-OVVQPSECSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-20-18(27-26-17-9-7-16(23)8-10-17)5-2-6-19(20)29-21(14)22(28)25-13-15-4-3-11-24-12-15/h3-4,7-12,26H,2,5-6,13H2,1H3,(H,25,28)/b27-18+.
What are the key properties of (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).