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

C21H17FN4O3 — CID 2415680

IUPACN-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCOCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H17FN4O3/c1-29-11-10-24-21(28)17(12-23)18-15-4-2-3-5-16(15)19(25-18)26-20(27)13-6-8-14(22)9-7-13/h2-9H,10-11H2,1H3,(H,24,28)(H,25,26,27)/b18-17-
InChIKeyWNJARVJNLHGJIS-ZCXUNETKSA-N
MW392.39 g/mol
LogP2.01
Rot. Bonds5

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

N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (PubChem CID 2415680) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
PubChem CID2415680
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC NameN-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCOCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H17FN4O3/c1-29-11-10-24-21(28)17(12-23)18-15-4-2-3-5-16(15)19(25-18)26-20(27)13-6-8-14(22)9-7-13/h2-9H,10-11H2,1H3,(H,24,28)(H,25,26,27)/b18-17-
InChIKeyWNJARVJNLHGJIS-ZCXUNETKSA-N
XLogP2.01
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (CID 2415680) is N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is COCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The InChIKey is WNJARVJNLHGJIS-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-29-11-10-24-21(28)17(12-23)18-15-4-2-3-5-16(15)19(25-18)26-20(27)13-6-8-14(22)9-7-13/h2-9H,10-11H2,1H3,(H,24,28)(H,25,26,27)/b18-17-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide has a molecular weight of 392.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 2415680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).