[4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

C30H27F2N3O6 — CID 123620469

About [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

[4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 123620469) has the molecular formula C30H27F2N3O6 and a molecular weight of 563.56 g/mol. Its IUPAC name is [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
• PubChem CID: 123620469
• Molecular Formula: C30H27F2N3O6
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.19
• IUPAC Name: [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
• SMILES: CC1(O)CN(C(=O)c2ccc(-c3ccc(-c4c(F)cc5[nH]c(OC6COC7C(O)COC67)nc5c4F)cc3)cc2)C1
• InChI: InChI=1S/C30H27F2N3O6/c1-30(38)13-35(14-30)28(37)18-8-4-16(5-9-18)15-2-6-17(7-3-15)23-19(31)10-20-25(24(23)32)34-29(33-20)41-22-12-40-26-21(36)11-39-27(22)26/h2-10,21-22,26-27,36,38H,11-14H2,1H3,(H,33,34)
• InChIKey: PWUJSMJAQMZJNP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 117.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The IUPAC name of [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 123620469) is [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

What is the SMILES notation for [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The canonical SMILES for [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is CC1(O)CN(C(=O)c2ccc(-c3ccc(-c4c(F)cc5[nH]c(OC6COC7C(O)COC67)nc5c4F)cc3)cc2)C1.

What is the InChIKey of [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The InChIKey is PWUJSMJAQMZJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O6/c1-30(38)13-35(14-30)28(37)18-8-4-16(5-9-18)15-2-6-17(7-3-15)23-19(31)10-20-25(24(23)32)34-29(33-20)41-22-12-40-26-21(36)11-39-27(22)26/h2-10,21-22,26-27,36,38H,11-14H2,1H3,(H,33,34).

What are the key properties of [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

[4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 563.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 123620469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).