N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide

C24H21FN4O3 — CID 6225198

IUPACN-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H21FN4O3/c1-14-12-29(13-15(2)32-14)24(31)20(11-26)21-18-5-3-4-6-19(18)22(27-21)28-23(30)16-7-9-17(25)10-8-16/h3-10,14-15H,12-13H2,1-2H3,(H,27,28,30)/b21-20-
InChIKeyICYIUICJMQBKAZ-MRCUWXFGSA-N
MW432.46 g/mol
LogP2.89
Rot. Bonds2

About N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide

N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (PubChem CID 6225198) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
PubChem CID6225198
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC NameN-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H21FN4O3/c1-14-12-29(13-15(2)32-14)24(31)20(11-26)21-18-5-3-4-6-19(18)22(27-21)28-23(30)16-7-9-17(25)10-8-16/h3-10,14-15H,12-13H2,1-2H3,(H,27,28,30)/b21-20-
InChIKeyICYIUICJMQBKAZ-MRCUWXFGSA-N
XLogP2.89
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-(1-(1-cyano-2-oxo-2-(piperidin-1-yl)ethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 2034370
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide
CID 4891327
(Z)-N-(1-(1-cyano-2-(isopentylamino)-2-oxoethylidene)-1H-isoindol-3-yl)-2-fluorobenzamide
CID 7619149
(Z)-2-chloro-N-(1-(1-cyano-2-(2,6-dimethylmorpholino)-2-oxoethylidene)-1H-isoindol-3-yl)benzamide
CID 6224771
(Z)-4-(tert-butyl)-N-(1-(1-cyano-2-((3-methoxypropyl)amino)-2-oxoethylidene)-1H-isoindol-3-yl)benzamide
CID 1864218
(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
(Z)-N-(1-(1-cyano-2-((2-methoxyethyl)amino)-2-oxoethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 2415680
(Z)-N-(1-(1-cyano-2-oxo-2-((1-phenylethyl)amino)ethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 6220118
(Z)-N-(1-(1-cyano-2-((4-methylbenzyl)amino)-2-oxoethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 6228668
(Z)-N-(1-(1-cyano-2-(cyclopentylamino)-2-oxoethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 6228894
N-[6-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-4-ethyl-5-fluoro-3H-isoindol-1-yl]-2-ethylbenzamide
CID 157582161

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (CID 6225198) is N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is CC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)CC(C)O1.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The InChIKey is ICYIUICJMQBKAZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-14-12-29(13-15(2)32-14)24(31)20(11-26)21-18-5-3-4-6-19(18)22(27-21)28-23(30)16-7-9-17(25)10-8-16/h3-10,14-15H,12-13H2,1-2H3,(H,27,28,30)/b21-20-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide has a molecular weight of 432.46 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 6225198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).