N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide

C26H24FN3O3 — CID 19156647

IUPACN-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide
SMILESCc1c(C(=O)N2CCCc3ccccc32)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2
InChIInChI=1S/C26H24FN3O3/c1-16-23-20(28-29-25(31)18-10-3-4-11-19(18)27)12-6-14-22(23)33-24(16)26(32)30-15-7-9-17-8-2-5-13-21(17)30/h2-5,8,10-11,13H,6-7,9,12,14-15H2,1H3,(H,29,31)/b28-20+
InChIKeySTFSZWZCKPKXMC-VFCFBJKWSA-N
MW445.49 g/mol
LogP4.79
Rot. Bonds3

About N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide

N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide (PubChem CID 19156647) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide
PubChem CID19156647
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC NameN-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide
SMILESCc1c(C(=O)N2CCCc3ccccc32)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2
InChIInChI=1S/C26H24FN3O3/c1-16-23-20(28-29-25(31)18-10-3-4-11-19(18)27)12-6-14-22(23)33-24(16)26(32)30-15-7-9-17-8-2-5-13-21(17)30/h2-5,8,10-11,13H,6-7,9,12,14-15H2,1H3,(H,29,31)/b28-20+
InChIKeySTFSZWZCKPKXMC-VFCFBJKWSA-N
XLogP4.79
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160845
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide
CID 19158188
(4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156691
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163177
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155136
N-[(E)-[2-[(tert-butylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-chlorobenzamide
CID 19156891
(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
CID 18833585
(4-fluorophenyl) (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163273
methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19163108
(4E)-N-(1,3-benzodioxol-5-yl)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156931

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide?
The IUPAC name of N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide (CID 19156647) is N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide.
What is the SMILES notation for N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide?
The canonical SMILES for N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide is Cc1c(C(=O)N2CCCc3ccccc32)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2.
What is the InChIKey of N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide?
The InChIKey is STFSZWZCKPKXMC-VFCFBJKWSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-16-23-20(28-29-25(31)18-10-3-4-11-19(18)27)12-6-14-22(23)33-24(16)26(32)30-15-7-9-17-8-2-5-13-21(17)30/h2-5,8,10-11,13H,6-7,9,12,14-15H2,1H3,(H,29,31)/b28-20+.
What are the key properties of N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide?
N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide has a molecular weight of 445.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide is sourced from PubChem (CID 19156647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).