2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid

C26H24ClFN4O5 — CID 69156196

About 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid

2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid (PubChem CID 69156196) has the molecular formula C26H24ClFN4O5 and a molecular weight of 526.95 g/mol. Its IUPAC name is 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid
• PubChem CID: 69156196
• Molecular Formula: C26H24ClFN4O5
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid
• SMILES: COc1cccc(C2OC(CCn3nncc3CC(=O)O)c3cccn3-c3c(F)cc(Cl)cc32)c1OC
• InChI: InChI=1S/C26H24ClFN4O5/c1-35-22-7-3-5-17(26(22)36-2)25-18-11-15(27)12-19(28)24(18)31-9-4-6-20(31)21(37-25)8-10-32-16(13-23(33)34)14-29-30-32/h3-7,9,11-12,14,21,25H,8,10,13H2,1-2H3,(H,33,34)
• InChIKey: CLKHBHQDZMATDW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 100.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid?

The IUPAC name of 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid (CID 69156196) is 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid?

The canonical SMILES for 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid is COc1cccc(C2OC(CCn3nncc3CC(=O)O)c3cccn3-c3c(F)cc(Cl)cc32)c1OC.

What is the InChIKey of 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid?

The InChIKey is CLKHBHQDZMATDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O5/c1-35-22-7-3-5-17(26(22)36-2)25-18-11-15(27)12-19(28)24(18)31-9-4-6-20(31)21(37-25)8-10-32-16(13-23(33)34)14-29-30-32/h3-7,9,11-12,14,21,25H,8,10,13H2,1-2H3,(H,33,34).

What are the key properties of 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid?

2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid has a molecular weight of 526.95 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 69156196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).