N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide

C26H19FN4O2 — CID 6228668

IUPACN-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCc1ccc(CNC(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H19FN4O2/c1-16-6-8-17(9-7-16)15-29-26(33)22(14-28)23-20-4-2-3-5-21(20)24(30-23)31-25(32)18-10-12-19(27)13-11-18/h2-13H,15H2,1H3,(H,29,33)(H,30,31,32)/b23-22-
InChIKeyOQVSRGTTXBAHMT-FCQUAONHSA-N
MW438.46 g/mol
LogP3.88
Rot. Bonds4

About N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide

N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (PubChem CID 6228668) has the molecular formula C26H19FN4O2 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
PubChem CID6228668
Molecular FormulaC26H19FN4O2
Molecular Weight438.46 g/mol
Exact Mass438.15
IUPAC NameN-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCc1ccc(CNC(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H19FN4O2/c1-16-6-8-17(9-7-16)15-29-26(33)22(14-28)23-20-4-2-3-5-21(20)24(30-23)31-25(32)18-10-12-19(27)13-11-18/h2-13H,15H2,1H3,(H,29,33)(H,30,31,32)/b23-22-
InChIKeyOQVSRGTTXBAHMT-FCQUAONHSA-N
XLogP3.88
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (CID 6228668) is N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is Cc1ccc(CNC(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)cc1.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The InChIKey is OQVSRGTTXBAHMT-FCQUAONHSA-N. The full InChI is InChI=1S/C26H19FN4O2/c1-16-6-8-17(9-7-16)15-29-26(33)22(14-28)23-20-4-2-3-5-21(20)24(30-23)31-25(32)18-10-12-19(27)13-11-18/h2-13H,15H2,1H3,(H,29,33)(H,30,31,32)/b23-22-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide has a molecular weight of 438.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 6228668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).