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

C23H19FN4O2 — CID 4891327

IUPACN-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide
SMILESN#CC(C(=O)N1CCCCC1)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H19FN4O2/c24-19-11-5-4-10-17(19)22(29)27-21-16-9-3-2-8-15(16)20(26-21)18(14-25)23(30)28-12-6-1-7-13-28/h2-5,8-11H,1,6-7,12-13H2,(H,26,27,29)
InChIKeyPCXIKVBYHCZUAC-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.26
Rot. Bonds2

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

N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide (PubChem CID 4891327) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide
PubChem CID4891327
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC NameN-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide
SMILESN#CC(C(=O)N1CCCCC1)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H19FN4O2/c24-19-11-5-4-10-17(19)22(29)27-21-16-9-3-2-8-15(16)20(26-21)18(14-25)23(30)28-12-6-1-7-13-28/h2-5,8-11H,1,6-7,12-13H2,(H,26,27,29)
InChIKeyPCXIKVBYHCZUAC-UHFFFAOYSA-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'}

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Related Compounds

2-(3-amino-1H-isoindol-1-ylidene)-3-oxo-3-(piperidin-1-yl)propanenitrile
CID 2415684
2-[3-[4-(Trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137129896
(Z)-N-(1-(1-cyano-2-(2,6-dimethylmorpholino)-2-oxoethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 6225198
(Z)-N-(1-(1-cyano-2-oxo-2-(piperidin-1-yl)ethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 2034370
(Z)-N-(1-(1-cyano-2-(isopentylamino)-2-oxoethylidene)-1H-isoindol-3-yl)-2-fluorobenzamide
CID 7619149
6-[4-(tert-butyl)benzoyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135622573
7-Benzoyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136716961
2-[(3-Fluorophenyl)methyl]-6-(2-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 156601803
(Z)-4-(tert-butyl)-N-(1-(1-cyano-2-((3-methoxypropyl)amino)-2-oxoethylidene)-1H-isoindol-3-yl)benzamide
CID 1864218
N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide
CID 2093620
(Z)-N-(1-(1-cyano-2-((3-methoxypropyl)amino)-2-oxoethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 1951680
(Z)-N-(1-(2-(benzylamino)-1-cyano-2-oxoethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 1965178

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide?
The IUPAC name of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide (CID 4891327) is N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide?
The canonical SMILES for N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide is N#CC(C(=O)N1CCCCC1)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide?
The InChIKey is PCXIKVBYHCZUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c24-19-11-5-4-10-17(19)22(29)27-21-16-9-3-2-8-15(16)20(26-21)18(14-25)23(30)28-12-6-1-7-13-28/h2-5,8-11H,1,6-7,12-13H2,(H,26,27,29).
What are the key properties of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide?
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-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-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 4891327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).