1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone

C27H25ClN8O3 — CID 171472398

About 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone

1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone (PubChem CID 171472398) has the molecular formula C27H25ClN8O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone
• PubChem CID: 171472398
• Molecular Formula: C27H25ClN8O3
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.17
• IUPAC Name: 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(O)(N2CCC2n2cc(-c3cnc4ccc(Oc5ccc6nc(C)[nH]c6c5)c(Cl)c4n3)cn2)C1
• InChI: InChI=1S/C27H25ClN8O3/c1-15-31-19-4-3-18(9-21(19)32-15)39-23-6-5-20-26(25(23)28)33-22(11-29-20)17-10-30-36(12-17)24-7-8-35(24)27(38)13-34(14-27)16(2)37/h3-6,9-12,24,38H,7-8,13-14H2,1-2H3,(H,31,32)
• InChIKey: RQFUOQPPEFRNEL-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 125.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone (CID 171472398) is 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone is CC(=O)N1CC(O)(N2CCC2n2cc(-c3cnc4ccc(Oc5ccc6nc(C)[nH]c6c5)c(Cl)c4n3)cn2)C1.

What is the InChIKey of 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone?

The InChIKey is RQFUOQPPEFRNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O3/c1-15-31-19-4-3-18(9-21(19)32-15)39-23-6-5-20-26(25(23)28)33-22(11-29-20)17-10-30-36(12-17)24-7-8-35(24)27(38)13-34(14-27)16(2)37/h3-6,9-12,24,38H,7-8,13-14H2,1-2H3,(H,31,32).

What are the key properties of 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone?

1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone has a molecular weight of 545.00 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]azetidin-1-yl]-3-hydroxyazetidin-1-yl]ethanone is sourced from PubChem (CID 171472398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).