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

C32H24F2IN3O4 — CID 88907994

IUPAC5-[3-fluoro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine
SMILESC=C(NC)c1c(-c2ccc(F)cc2)oc2cc(N(C)I(=O)=O)c(-c3cc(F)cc(-c4nc5ccc(C)cc5o4)c3)cc12
InChIInChI=1S/C32H24F2IN3O4/c1-17-5-10-26-29(11-17)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(30(25)18(2)36-3)19-6-8-22(33)9-7-19/h5-16,36H,2H2,1,3-4H3
InChIKeySPNNYQCTWRFGBP-UHFFFAOYSA-N
MW679.46 g/mol
LogP8.90
Rot. Bonds7

About 5-[3-fluoro-5-(6-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-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine (PubChem CID 88907994) has the molecular formula C32H24F2IN3O4 and a molecular weight of 679.46 g/mol. Its IUPAC name is 5-[3-fluoro-5-(6-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 Name5-[3-fluoro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine
PubChem CID88907994
Molecular FormulaC32H24F2IN3O4
Molecular Weight679.46 g/mol
Exact Mass679.08
IUPAC Name5-[3-fluoro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine
SMILESC=C(NC)c1c(-c2ccc(F)cc2)oc2cc(N(C)I(=O)=O)c(-c3cc(F)cc(-c4nc5ccc(C)cc5o4)c3)cc12
InChIInChI=1S/C32H24F2IN3O4/c1-17-5-10-26-29(11-17)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(30(25)18(2)36-3)19-6-8-22(33)9-7-19/h5-16,36H,2H2,1,3-4H3
InChIKeySPNNYQCTWRFGBP-UHFFFAOYSA-N
XLogP8.90
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.46
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(6-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-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-iodyl-N-methyl-3-[1-(methylamino)ethenyl]-1-benzofuran-6-amine (CID 88907994) is 5-[3-fluoro-5-(6-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-(6-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-(6-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(-c4nc5ccc(C)cc5o4)c3)cc12.
What is the InChIKey of 5-[3-fluoro-5-(6-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 SPNNYQCTWRFGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2IN3O4/c1-17-5-10-26-29(11-17)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(30(25)18(2)36-3)19-6-8-22(33)9-7-19/h5-16,36H,2H2,1,3-4H3.
What are the key properties of 5-[3-fluoro-5-(6-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-(6-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-(6-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 88907994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).