1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

C35H34FN3O4 — CID 155379393

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379393) has the molecular formula C35H34FN3O4 and a molecular weight of 579.67 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 155379393
• Molecular Formula: C35H34FN3O4
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.25
• IUPAC Name: 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4cccc5c4C(=O)N(C)C5)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C35H34FN3O4/c1-20-25(23-14-29(36)28(32(15-23)43-4)19-39-17-24(18-39)35(41)42)9-6-10-26(20)27-11-7-12-30(21(27)2)37-31-13-5-8-22-16-38(3)34(40)33(22)31/h5-15,24,37H,16-19H2,1-4H3,(H,41,42)
• InChIKey: HOMVPNMKZWNGPR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155379393) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(Nc4cccc5c4C(=O)N(C)C5)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is HOMVPNMKZWNGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O4/c1-20-25(23-14-29(36)28(32(15-23)43-4)19-39-17-24(18-39)35(41)42)9-6-10-26(20)27-11-7-12-30(21(27)2)37-31-13-5-8-22-16-38(3)34(40)33(22)31/h5-15,24,37H,16-19H2,1-4H3,(H,41,42).

What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 579.67 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).