2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone

C26H23FN2O3 — CID 93015863

About 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 93015863) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 93015863
• Molecular Formula: C26H23FN2O3
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.17
• IUPAC Name: 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: COc1ccccc1-c1ccc2oc([C@@H]3CCCN3C(=O)Cc3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C26H23FN2O3/c1-31-23-7-3-2-5-20(23)18-10-13-24-21(16-18)28-26(32-24)22-6-4-14-29(22)25(30)15-17-8-11-19(27)12-9-17/h2-3,5,7-13,16,22H,4,6,14-15H2,1H3/t22-/m0/s1
• InChIKey: IVWBIKFOOGYZCH-QFIPXVFZSA-N
• XLogP: 5.55
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone (CID 93015863) is 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone is COc1ccccc1-c1ccc2oc([C@@H]3CCCN3C(=O)Cc3ccc(F)cc3)nc2c1.

What is the InChIKey of 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is IVWBIKFOOGYZCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-31-23-7-3-2-5-20(23)18-10-13-24-21(16-18)28-26(32-24)22-6-4-14-29(22)25(30)15-17-8-11-19(27)12-9-17/h2-3,5,7-13,16,22H,4,6,14-15H2,1H3/t22-/m0/s1.

What are the key properties of 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 430.48 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 93015863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).