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

C21H17Cl2F2N3O5 — CID 151875776

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

2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 151875776) has the molecular formula C21H17Cl2F2N3O5 and a molecular weight of 500.29 g/mol. Its IUPAC name is 2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
• PubChem CID: 151875776
• Molecular Formula: C21H17Cl2F2N3O5
• Molecular Weight: 500.29 g/mol
• Exact Mass: 499.05
• IUPAC Name: 2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-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)CO)n3-c3ccc(Cl)cc32)c1Cl
• InChI: InChI=1S/C21H17Cl2F2N3O5/c1-32-14-4-2-3-11(17(14)23)18-12-7-10(22)5-6-13(12)28-19(15(33-18)8-16(30)31)26-27-20(28)21(24,25)9-29/h2-7,15,18,29H,8-9H2,1H3,(H,30,31)/t15-,18-/m1/s1
• InChIKey: SNQKMLSSSCJBSD-CRAIPNDOSA-N
• XLogP: 4.30
• TPSA: 106.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.29
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 151875776) is 2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-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)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?

The canonical SMILES for 2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-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)CO)n3-c3ccc(Cl)cc32)c1Cl.

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

The InChIKey is SNQKMLSSSCJBSD-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H17Cl2F2N3O5/c1-32-14-4-2-3-11(17(14)23)18-12-7-10(22)5-6-13(12)28-19(15(33-18)8-16(30)31)26-27-20(28)21(24,25)9-29/h2-7,15,18,29H,8-9H2,1H3,(H,30,31)/t15-,18-/m1/s1.

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

2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 500.29 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 151875776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).