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

C23H26FN3O3 — CID 19156062

IUPAC4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C23H26FN3O3/c1-14-10-12-27(13-11-14)23(29)21-15(2)20-18(4-3-5-19(20)30-21)25-26-22(28)16-6-8-17(24)9-7-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,26,28)/b25-18+
InChIKeySWCJNLCZVSVYNG-XIEYBQDHSA-N
MW411.48 g/mol
LogP4.07
Rot. Bonds3

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

4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19156062) 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-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19156062
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C23H26FN3O3/c1-14-10-12-27(13-11-14)23(29)21-15(2)20-18(4-3-5-19(20)30-21)25-26-22(28)16-6-8-17(24)9-7-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,26,28)/b25-18+
InChIKeySWCJNLCZVSVYNG-XIEYBQDHSA-N
XLogP4.07
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 ≤ 54.07
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

7-fluoro-N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide
CID 23723756
N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1-benzofuran-2-carboxamide
CID 24791395
N-[[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]acetamide
CID 24793802
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 46943147
[4-(5-Fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 9204413
(7-fluoro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 9534938
1-[5-(4-Fluorophenyl)-2-furoyl]-4-phenylpiperidine
CID 1506424
7-fluoro-N,3-dimethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1-benzofuran-2-carboxamide
CID 24817328
1-Benzofuran-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 52952782
1-Benzofuran-2-yl-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 52952783
1-Benzofuran-2-yl-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 53230618
1-Benzofuran-2-yl-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 53230751

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19156062) is 4-fluoro-N-[(E)-[3-methyl-2-(4-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-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)N2CCC(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of 4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is SWCJNLCZVSVYNG-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-14-10-12-27(13-11-14)23(29)21-15(2)20-18(4-3-5-19(20)30-21)25-26-22(28)16-6-8-17(24)9-7-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,26,28)/b25-18+.
What are the key properties of 4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
4-fluoro-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 411.48 g/mol, XLogP of 4.07, 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-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19156062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).