5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine

C32H24F2IN3O4 — CID 88907978

About 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine

5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine (PubChem CID 88907978) has the molecular formula C32H24F2IN3O4 and a molecular weight of 679.46 g/mol. Its IUPAC name is 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine.

Molecular Properties

• Compound Name: 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine
• PubChem CID: 88907978
• Molecular Formula: C32H24F2IN3O4
• Molecular Weight: 679.46 g/mol
• Exact Mass: 679.08
• IUPAC Name: 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine
• SMILES: C=C(NC)c1c(-c2ccc(F)cc2)oc2cc(N(C)I(=O)=O)c(-c3cc(F)cc(-c4nc5cccc(C)c5o4)c3)cc12
• InChI: InChI=1S/C32H24F2IN3O4/c1-17-6-5-7-26-30(17)42-32(37-26)21-12-20(13-23(34)14-21)24-15-25-28(16-27(24)38(4)35(39)40)41-31(29(25)18(2)36-3)19-8-10-22(33)11-9-19/h5-16,36H,2H2,1,3-4H3
• InChIKey: LRUSVWRCGGIGGF-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.46
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine?

The IUPAC name of 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine (CID 88907978) is 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine.

What is the SMILES notation for 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine?

The canonical SMILES for 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine is C=C(NC)c1c(-c2ccc(F)cc2)oc2cc(N(C)I(=O)=O)c(-c3cc(F)cc(-c4nc5cccc(C)c5o4)c3)cc12.

What is the InChIKey of 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine?

The InChIKey is LRUSVWRCGGIGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2IN3O4/c1-17-6-5-7-26-30(17)42-32(37-26)21-12-20(13-23(34)14-21)24-15-25-28(16-27(24)38(4)35(39)40)41-31(29(25)18(2)36-3)19-8-10-22(33)11-9-19/h5-16,36H,2H2,1,3-4H3.

What are the key properties of 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine?

5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine has a molecular weight of 679.46 g/mol, XLogP of 8.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine is sourced from PubChem (CID 88907978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).