ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

C24H22F5N3O5 — CID 68916836

About ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (PubChem CID 68916836) has the molecular formula C24H22F5N3O5 and a molecular weight of 527.45 g/mol. Its IUPAC name is ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
• PubChem CID: 68916836
• Molecular Formula: C24H22F5N3O5
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.15
• IUPAC Name: ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
• SMILES: CCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c(C(F)F)nnc21
• InChI: InChI=1S/C24H22F5N3O5/c1-4-36-18(33)11-17-22-30-31-23(21(25)26)32(22)15-9-8-12(24(27,28)29)10-14(15)19(37-17)13-6-5-7-16(34-2)20(13)35-3/h5-10,17,19,21H,4,11H2,1-3H3
• InChIKey: NNQQVXREYDYOTQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (CID 68916836) is ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is CCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c(C(F)F)nnc21.

What is the InChIKey of ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The InChIKey is NNQQVXREYDYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3O5/c1-4-36-18(33)11-17-22-30-31-23(21(25)26)32(22)15-9-8-12(24(27,28)29)10-14(15)19(37-17)13-6-5-7-16(34-2)20(13)35-3/h5-10,17,19,21H,4,11H2,1-3H3.

What are the key properties of ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate has a molecular weight of 527.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is sourced from PubChem (CID 68916836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).