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

C22H19FN4O3 — CID 7599378

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

N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide (PubChem CID 7599378) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
• PubChem CID: 7599378
• Molecular Formula: C22H19FN4O3
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.14
• IUPAC Name: N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
• SMILES: COCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2F)c2ccccc21
• InChI: InChI=1S/C22H19FN4O3/c1-30-12-6-11-25-21(28)17(13-24)19-14-7-2-3-8-15(14)20(26-19)27-22(29)16-9-4-5-10-18(16)23/h2-5,7-10H,6,11-12H2,1H3,(H,25,28)(H,26,27,29)/b19-17-
• InChIKey: YBWBRNJTVICYND-ZPHPHTNESA-N
• XLogP: 2.40
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?

The IUPAC name of N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide (CID 7599378) is N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide is COCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2F)c2ccccc21.

What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?

The InChIKey is YBWBRNJTVICYND-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-30-12-6-11-25-21(28)17(13-24)19-14-7-2-3-8-15(14)20(26-19)27-22(29)16-9-4-5-10-18(16)23/h2-5,7-10H,6,11-12H2,1H3,(H,25,28)(H,26,27,29)/b19-17-.

What are the key properties of N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide?

N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide has a molecular weight of 406.42 g/mol, XLogP of 2.40, 6 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-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 7599378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).