2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C23H19Cl2F2N3O6 — CID 150551091

About 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 150551091) has the molecular formula C23H19Cl2F2N3O6 and a molecular weight of 542.32 g/mol. Its IUPAC name is 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
• PubChem CID: 150551091
• Molecular Formula: C23H19Cl2F2N3O6
• Molecular Weight: 542.32 g/mol
• Exact Mass: 541.06
• IUPAC Name: 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)COC(C)=O)n3-c3ccc(Cl)cc32)c1Cl
• InChI: InChI=1S/C23H19Cl2F2N3O6/c1-11(31)35-10-23(26,27)22-29-28-21-17(9-18(32)33)36-20(13-4-3-5-16(34-2)19(13)25)14-8-12(24)6-7-15(14)30(21)22/h3-8,17,20H,9-10H2,1-2H3,(H,32,33)/t17-,20-/m1/s1
• InChIKey: IHWUZQLBETYGFC-YLJYHZDGSA-N
• XLogP: 4.87
• TPSA: 112.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.32
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The IUPAC name of 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 150551091) is 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The canonical SMILES for 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)COC(C)=O)n3-c3ccc(Cl)cc32)c1Cl.

What is the InChIKey of 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The InChIKey is IHWUZQLBETYGFC-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H19Cl2F2N3O6/c1-11(31)35-10-23(26,27)22-29-28-21-17(9-18(32)33)36-20(13-4-3-5-16(34-2)19(13)25)14-8-12(24)6-7-15(14)30(21)22/h3-8,17,20H,9-10H2,1-2H3,(H,32,33)/t17-,20-/m1/s1.

What are the key properties of 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 542.32 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 150551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).