N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide

C25H17FN4O2 — CID 6227688

IUPACN-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)Nc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C25H17FN4O2/c1-15-6-8-16(9-7-15)24(31)30-23-20-5-3-2-4-19(20)22(29-23)21(14-27)25(32)28-18-12-10-17(26)11-13-18/h2-13H,1H3,(H,28,32)(H,29,30,31)/b22-21-
InChIKeyXBWOFZMIIUXUEJ-DQRAZIAOSA-N
MW424.44 g/mol
LogP4.20
Rot. Bonds3

About N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide

N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide (PubChem CID 6227688) has the molecular formula C25H17FN4O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
PubChem CID6227688
Molecular FormulaC25H17FN4O2
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC NameN-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)Nc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C25H17FN4O2/c1-15-6-8-16(9-7-15)24(31)30-23-20-5-3-2-4-19(20)22(29-23)21(14-27)25(32)28-18-12-10-17(26)11-13-18/h2-13H,1H3,(H,28,32)(H,29,30,31)/b22-21-
InChIKeyXBWOFZMIIUXUEJ-DQRAZIAOSA-N
XLogP4.20
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.20
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-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide (CID 6227688) is N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)Nc3ccc(F)cc3)c3ccccc32)cc1.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
The InChIKey is XBWOFZMIIUXUEJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H17FN4O2/c1-15-6-8-16(9-7-15)24(31)30-23-20-5-3-2-4-19(20)22(29-23)21(14-27)25(32)28-18-12-10-17(26)11-13-18/h2-13H,1H3,(H,28,32)(H,29,30,31)/b22-21-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide has a molecular weight of 424.44 g/mol, XLogP of 4.20, 3 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-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 6227688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).