N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide

C23H19FN4O2 — CID 2034370

IUPACN-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide
SMILESN#C/C(C(=O)N1CCCCC1)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H19FN4O2/c24-16-10-8-15(9-11-16)22(29)27-21-18-7-3-2-6-17(18)20(26-21)19(14-25)23(30)28-12-4-1-5-13-28/h2-3,6-11H,1,4-5,12-13H2,(H,26,27,29)/b20-19-
InChIKeyPOEKMFWWWMHDPY-VXPUYCOJSA-N
MW402.43 g/mol
LogP3.26
Rot. Bonds2

About N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide

N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide (PubChem CID 2034370) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide
PubChem CID2034370
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC NameN-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide
SMILESN#C/C(C(=O)N1CCCCC1)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H19FN4O2/c24-16-10-8-15(9-11-16)22(29)27-21-18-7-3-2-6-17(18)20(26-21)19(14-25)23(30)28-12-4-1-5-13-28/h2-3,6-11H,1,4-5,12-13H2,(H,26,27,29)/b20-19-
InChIKeyPOEKMFWWWMHDPY-VXPUYCOJSA-N
XLogP3.26
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
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'}

Analyze N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide (CID 2034370) is N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide is N#C/C(C(=O)N1CCCCC1)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide?
The InChIKey is POEKMFWWWMHDPY-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H19FN4O2/c24-16-10-8-15(9-11-16)22(29)27-21-18-7-3-2-6-17(18)20(26-21)19(14-25)23(30)28-12-4-1-5-13-28/h2-3,6-11H,1,4-5,12-13H2,(H,26,27,29)/b20-19-.
What are the key properties of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide?
N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide has a molecular weight of 402.43 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 2034370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).