ethyl 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]acetate

C24H23ClF3N3O6 — CID 68922467

About ethyl 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]acetate

ethyl 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]acetate (PubChem CID 68922467) has the molecular formula C24H23ClF3N3O6 and a molecular weight of 541.91 g/mol. Its IUPAC name is ethyl 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]acetate.

Molecular Properties

• Compound Name: ethyl 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]acetate
• PubChem CID: 68922467
• Molecular Formula: C24H23ClF3N3O6
• Molecular Weight: 541.91 g/mol
• Exact Mass: 541.12
• IUPAC Name: ethyl 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]acetate
• SMILES: CCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)cc(OC)c2-n2c1nnc2C(F)(F)F
• InChI: InChI=1S/C24H23ClF3N3O6/c1-5-36-18(32)11-17-22-29-30-23(24(26,27)28)31(22)19-14(9-12(25)10-16(19)34-3)20(37-17)13-7-6-8-15(33-2)21(13)35-4/h6-10,17,20H,5,11H2,1-4H3
• InChIKey: WCVVLHRCKOTYCY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 93.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 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]acetate?

The IUPAC name of ethyl 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]acetate (CID 68922467) is ethyl 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]acetate.

What is the SMILES notation for ethyl 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]acetate?

The canonical SMILES for ethyl 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]acetate is CCOC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)cc(OC)c2-n2c1nnc2C(F)(F)F.

What is the InChIKey of ethyl 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]acetate?

The InChIKey is WCVVLHRCKOTYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O6/c1-5-36-18(32)11-17-22-29-30-23(24(26,27)28)31(22)19-14(9-12(25)10-16(19)34-3)20(37-17)13-7-6-8-15(33-2)21(13)35-4/h6-10,17,20H,5,11H2,1-4H3.

What are the key properties of ethyl 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]acetate?

ethyl 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]acetate has a molecular weight of 541.91 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]acetate is sourced from PubChem (CID 68922467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).