[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone

C27H24F2N2O2 — CID 171648502

About [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone (PubChem CID 171648502) has the molecular formula C27H24F2N2O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone
• PubChem CID: 171648502
• Molecular Formula: C27H24F2N2O2
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone
• SMILES: C=C/C(=C\C=C/C)C1(C)CN(C(=O)c2cc(-c3ccc(F)cc3F)on2)Cc2ccccc21
• InChI: InChI=1S/C27H24F2N2O2/c1-4-6-10-19(5-2)27(3)17-31(16-18-9-7-8-11-22(18)27)26(32)24-15-25(33-30-24)21-13-12-20(28)14-23(21)29/h4-15H,2,16-17H2,1,3H3/b6-4-,19-10+
• InChIKey: FROSCRPURDVVNS-NSFRZYPPSA-N
• XLogP: 6.22
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone?

The IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone (CID 171648502) is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone.

What is the SMILES notation for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone?

The canonical SMILES for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone is C=C/C(=C\C=C/C)C1(C)CN(C(=O)c2cc(-c3ccc(F)cc3F)on2)Cc2ccccc21.

What is the InChIKey of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone?

The InChIKey is FROSCRPURDVVNS-NSFRZYPPSA-N. The full InChI is InChI=1S/C27H24F2N2O2/c1-4-6-10-19(5-2)27(3)17-31(16-18-9-7-8-11-22(18)27)26(32)24-15-25(33-30-24)21-13-12-20(28)14-23(21)29/h4-15H,2,16-17H2,1,3H3/b6-4-,19-10+.

What are the key properties of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone?

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone has a molecular weight of 446.50 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone is sourced from PubChem (CID 171648502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).