N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide

C23H20F7N3O3 — CID 19161014

About N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19161014) has the molecular formula C23H20F7N3O3 and a molecular weight of 519.42 g/mol. Its IUPAC name is N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

• Compound Name: N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide
• PubChem CID: 19161014
• Molecular Formula: C23H20F7N3O3
• Molecular Weight: 519.42 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide
• SMILES: Cc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
• InChI: InChI=1S/C23H20F7N3O3/c1-12-17-15(31-32-20(35)21(24,25)22(26,27)23(28,29)30)7-4-8-16(17)36-18(12)19(34)33-10-9-13-5-2-3-6-14(13)11-33/h2-3,5-6H,4,7-11H2,1H3,(H,32,35)/b31-15+
• InChIKey: CXXXWOAZVKHNFS-IBBHUPRXSA-N
• XLogP: 4.78
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?

The IUPAC name of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19161014) is N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide.

What is the SMILES notation for N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?

The canonical SMILES for N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.

What is the InChIKey of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?

The InChIKey is CXXXWOAZVKHNFS-IBBHUPRXSA-N. The full InChI is InChI=1S/C23H20F7N3O3/c1-12-17-15(31-32-20(35)21(24,25)22(26,27)23(28,29)30)7-4-8-16(17)36-18(12)19(34)33-10-9-13-5-2-3-6-14(13)11-33/h2-3,5-6H,4,7-11H2,1H3,(H,32,35)/b31-15+.

What are the key properties of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?

N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 519.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19161014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).