(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone

C26H26FN3O2 — CID 19161804

About (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone

(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone (PubChem CID 19161804) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone.

Molecular Properties

• Compound Name: (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone
• PubChem CID: 19161804
• Molecular Formula: C26H26FN3O2
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone
• SMILES: Cc1c(C(=O)N2c3ccc(F)cc3CCC2C)oc2c1/C(=N/Nc1ccccc1)CCC2
• InChI: InChI=1S/C26H26FN3O2/c1-16-11-12-18-15-19(27)13-14-22(18)30(16)26(31)25-17(2)24-21(9-6-10-23(24)32-25)29-28-20-7-4-3-5-8-20/h3-5,7-8,13-16,28H,6,9-12H2,1-2H3/b29-21+
• InChIKey: FUXITDUPUYPROU-XHLNEMQHSA-N
• XLogP: 5.86
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	5.86
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'}

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone?

The IUPAC name of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone (CID 19161804) is (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone.

What is the SMILES notation for (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone?

The canonical SMILES for (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone is Cc1c(C(=O)N2c3ccc(F)cc3CCC2C)oc2c1/C(=N/Nc1ccccc1)CCC2.

What is the InChIKey of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone?

The InChIKey is FUXITDUPUYPROU-XHLNEMQHSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-16-11-12-18-15-19(27)13-14-22(18)30(16)26(31)25-17(2)24-21(9-6-10-23(24)32-25)29-28-20-7-4-3-5-8-20/h3-5,7-8,13-16,28H,6,9-12H2,1-2H3/b29-21+.

What are the key properties of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone?

(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone has a molecular weight of 431.51 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(4E)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 19161804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).