ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

C24H22ClF2N3O5 — CID 154556286

About ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (PubChem CID 154556286) has the molecular formula C24H22ClF2N3O5 and a molecular weight of 505.91 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
• PubChem CID: 154556286
• Molecular Formula: C24H22ClF2N3O5
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.12
• IUPAC Name: ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
• SMILES: CCOC(=O)C[C@H]1O[C@H](c2cccc3c2OCCO3)c2cc(Cl)ccc2-n2c1nnc2C(C)(F)F
• InChI: InChI=1S/C24H22ClF2N3O5/c1-3-32-19(31)12-18-22-28-29-23(24(2,26)27)30(22)16-8-7-13(25)11-15(16)20(35-18)14-5-4-6-17-21(14)34-10-9-33-17/h4-8,11,18,20H,3,9-10,12H2,1-2H3/t18-,20-/m1/s1
• InChIKey: YRDPVPAOMDWFOX-UYAOXDASSA-N
• XLogP: 4.92
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The IUPAC name of ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (CID 154556286) is ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The canonical SMILES for ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is CCOC(=O)C[C@H]1O[C@H](c2cccc3c2OCCO3)c2cc(Cl)ccc2-n2c1nnc2C(C)(F)F.

What is the InChIKey of ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

The InChIKey is YRDPVPAOMDWFOX-UYAOXDASSA-N. The full InChI is InChI=1S/C24H22ClF2N3O5/c1-3-32-19(31)12-18-22-28-29-23(24(2,26)27)30(22)16-8-7-13(25)11-15(16)20(35-18)14-5-4-6-17-21(14)34-10-9-33-17/h4-8,11,18,20H,3,9-10,12H2,1-2H3/t18-,20-/m1/s1.

What are the key properties of ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?

ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate has a molecular weight of 505.91 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is sourced from PubChem (CID 154556286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).