N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide

C23H21FN4O2 — CID 7619149

IUPACN-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
SMILESCC(C)CCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H21FN4O2/c1-14(2)11-12-26-22(29)18(13-25)20-15-7-3-4-8-16(15)21(27-20)28-23(30)17-9-5-6-10-19(17)24/h3-10,14H,11-12H2,1-2H3,(H,26,29)(H,27,28,30)/b20-18-
InChIKeyUPVLWGAIJDSBPZ-ZZEZOPTASA-N
MW404.45 g/mol
LogP3.41
Rot. Bonds5

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

N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide (PubChem CID 7619149) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
PubChem CID7619149
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
SMILESCC(C)CCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H21FN4O2/c1-14(2)11-12-26-22(29)18(13-25)20-15-7-3-4-8-16(15)21(27-20)28-23(30)17-9-5-6-10-19(17)24/h3-10,14H,11-12H2,1-2H3,(H,26,29)(H,27,28,30)/b20-18-
InChIKeyUPVLWGAIJDSBPZ-ZZEZOPTASA-N
XLogP3.41
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.41
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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Related Compounds

(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
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide
CID 4891327
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
2-chloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4901446
(Z)-2-chloro-N-(1-(1-cyano-2-((2-methoxyethyl)amino)-2-oxoethylidene)-1H-isoindol-3-yl)benzamide
CID 6227259
(Z)-2,4-dichloro-N-(1-(1-cyano-2-oxo-2-(propylamino)ethylidene)-1H-isoindol-3-yl)benzamide
CID 6532847
(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

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide (CID 7619149) is N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide is CC(C)CCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?
The InChIKey is UPVLWGAIJDSBPZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-14(2)11-12-26-22(29)18(13-25)20-15-7-3-4-8-16(15)21(27-20)28-23(30)17-9-5-6-10-19(17)24/h3-10,14H,11-12H2,1-2H3,(H,26,29)(H,27,28,30)/b20-18-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?
N-[(3Z)-3-[1-cyano-2-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide has a molecular weight of 404.45 g/mol, XLogP of 3.41, 5 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-(3-methylbutylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 7619149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).