2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C22H19ClF3N3O6 — CID 69155748

About 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 69155748) has the molecular formula C22H19ClF3N3O6 and a molecular weight of 513.86 g/mol. Its IUPAC name is 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
• PubChem CID: 69155748
• Molecular Formula: C22H19ClF3N3O6
• Molecular Weight: 513.86 g/mol
• Exact Mass: 513.09
• IUPAC Name: 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-c3c(OC)cc(Cl)cc32)c1OC
• InChI: InChI=1S/C22H19ClF3N3O6/c1-32-13-6-4-5-11(19(13)34-3)18-12-7-10(23)8-14(33-2)17(12)29-20(15(35-18)9-16(30)31)27-28-21(29)22(24,25)26/h4-8,15,18H,9H2,1-3H3,(H,30,31)
• InChIKey: SWWAZHHMJJVYHI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.86
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The IUPAC name of 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 69155748) is 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The canonical SMILES for 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-c3c(OC)cc(Cl)cc32)c1OC.

What is the InChIKey of 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The InChIKey is SWWAZHHMJJVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O6/c1-32-13-6-4-5-11(19(13)34-3)18-12-7-10(23)8-14(33-2)17(12)29-20(15(35-18)9-16(30)31)27-28-21(29)22(24,25)26/h4-8,15,18H,9H2,1-3H3,(H,30,31).

What are the key properties of 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 513.86 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 69155748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).