4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C23H23FN6O3 — CID 69087490

About 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087490) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 69087490
• Molecular Formula: C23H23FN6O3
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.18
• IUPAC Name: 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2F
• InChI: InChI=1S/C23H23FN6O3/c24-22-17(3-6-19-20(22)14-33-23(19)32)7-8-28-9-11-29(12-10-28)21(31)13-16-1-4-18(5-2-16)30-15-25-26-27-30/h1-6,15H,7-14H2
• InChIKey: OZKZPUAEFNLTGL-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087490) is 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2F.

What is the InChIKey of 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is OZKZPUAEFNLTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c24-22-17(3-6-19-20(22)14-33-23(19)32)7-8-28-9-11-29(12-10-28)21(31)13-16-1-4-18(5-2-16)30-15-25-26-27-30/h1-6,15H,7-14H2.

What are the key properties of 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 450.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).