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

C26H21FN4O3 — CID 19156715

IUPAC(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2
InChIInChI=1S/C26H21FN4O3/c1-15-23-21(30-31-25(32)16-7-2-3-9-18(16)27)12-5-13-22(23)34-24(15)26(33)29-20-11-4-10-19-17(20)8-6-14-28-19/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,33)(H,31,32)/b30-21+
InChIKeyGTNLLHALWLWXNN-MWAVMZGNSA-N
MW456.48 g/mol
LogP5.00
Rot. Bonds4

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

(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156715) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156715
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2
InChIInChI=1S/C26H21FN4O3/c1-15-23-21(30-31-25(32)16-7-2-3-9-18(16)27)12-5-13-22(23)34-24(15)26(33)29-20-11-4-10-19-17(20)8-6-14-28-19/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,33)(H,31,32)/b30-21+
InChIKeyGTNLLHALWLWXNN-MWAVMZGNSA-N
XLogP5.00
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 55.00
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)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160241
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157219
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160409
N-[(E)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157821
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158724
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720
(4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157822
(4E)-3-methyl-N-(4-methylphenyl)-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157835
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-naphthalen-1-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161002

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156715) is (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2.
What is the InChIKey of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is GTNLLHALWLWXNN-MWAVMZGNSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-15-23-21(30-31-25(32)16-7-2-3-9-18(16)27)12-5-13-22(23)34-24(15)26(33)29-20-11-4-10-19-17(20)8-6-14-28-19/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,33)(H,31,32)/b30-21+.
What are the key properties of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).