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

C23H26FN3O3 — CID 19156059

IUPAC4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)N2CCCCC2C)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C23H26FN3O3/c1-14-6-3-4-13-27(14)23(29)21-15(2)20-18(7-5-8-19(20)30-21)25-26-22(28)16-9-11-17(24)12-10-16/h9-12,14H,3-8,13H2,1-2H3,(H,26,28)/b25-18+
InChIKeyNXUNCNQMYPFJKW-XIEYBQDHSA-N
MW411.48 g/mol
LogP4.21
Rot. Bonds3

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

4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19156059) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19156059
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)N2CCCCC2C)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C23H26FN3O3/c1-14-6-3-4-13-27(14)23(29)21-15(2)20-18(7-5-8-19(20)30-21)25-26-22(28)16-9-11-17(24)12-10-16/h9-12,14H,3-8,13H2,1-2H3,(H,26,28)/b25-18+
InChIKeyNXUNCNQMYPFJKW-XIEYBQDHSA-N
XLogP4.21
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19156059) is 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)N2CCCCC2C)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is NXUNCNQMYPFJKW-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-14-6-3-4-13-27(14)23(29)21-15(2)20-18(7-5-8-19(20)30-21)25-26-22(28)16-9-11-17(24)12-10-16/h9-12,14H,3-8,13H2,1-2H3,(H,26,28)/b25-18+.
What are the key properties of 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 411.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-[3-methyl-2-(2-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19156059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).