1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one

C24H26F2N2O2 — CID 93015587

About 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one

1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one (PubChem CID 93015587) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
• PubChem CID: 93015587
• Molecular Formula: C24H26F2N2O2
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.20
• IUPAC Name: 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
• SMILES: CCCCCCC(=O)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
• InChI: InChI=1S/C24H26F2N2O2/c1-2-3-4-5-8-23(29)28-13-6-7-21(28)24-27-20-14-16(9-12-22(20)30-24)18-11-10-17(25)15-19(18)26/h9-12,14-15,21H,2-8,13H2,1H3/t21-/m1/s1
• InChIKey: CJHMDKSWLCZUBY-OAQYLSRUSA-N
• XLogP: 6.41
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?

The IUPAC name of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one (CID 93015587) is 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one.

What is the SMILES notation for 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?

The canonical SMILES for 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.

What is the InChIKey of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?

The InChIKey is CJHMDKSWLCZUBY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c1-2-3-4-5-8-23(29)28-13-6-7-21(28)24-27-20-14-16(9-12-22(20)30-24)18-11-10-17(25)15-19(18)26/h9-12,14-15,21H,2-8,13H2,1H3/t21-/m1/s1.

What are the key properties of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one?

1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one has a molecular weight of 412.48 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 93015587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).