2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C22H20F3N3O4 — CID 68919098

About 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 68919098) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
• PubChem CID: 68919098
• Molecular Formula: C22H20F3N3O4
• Molecular Weight: 447.41 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
• SMILES: COc1cccc(C2OC(CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C)cc32)c1C
• InChI: InChI=1S/C22H20F3N3O4/c1-11-7-8-15-14(9-11)19(13-5-4-6-16(31-3)12(13)2)32-17(10-18(29)30)20-26-27-21(28(15)20)22(23,24)25/h4-9,17,19H,10H2,1-3H3,(H,29,30)
• InChIKey: ISNYUPIDEIXEJP-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The IUPAC name of 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 68919098) is 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The canonical SMILES for 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is COc1cccc(C2OC(CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C)cc32)c1C.

What is the InChIKey of 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The InChIKey is ISNYUPIDEIXEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-11-7-8-15-14(9-11)19(13-5-4-6-16(31-3)12(13)2)32-17(10-18(29)30)20-26-27-21(28(15)20)22(23,24)25/h4-9,17,19H,10H2,1-3H3,(H,29,30).

What are the key properties of 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 447.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 68919098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).