2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone

C30H30FN3O3 — CID 160861285

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone (PubChem CID 160861285) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone
• PubChem CID: 160861285
• Molecular Formula: C30H30FN3O3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone
• SMILES: Cc1ccc2c(C)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)oc2c1C
• InChI: InChI=1S/C30H30FN3O3/c1-19-8-10-24-21(3)30(37-29(24)20(19)2)26(35)16-22-9-11-27(32-18-22)33-12-14-34(15-13-33)28(36)17-23-6-4-5-7-25(23)31/h4-11,18H,12-17H2,1-3H3
• InChIKey: SKNFEJGTFBIOQW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 66.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone?

The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone (CID 160861285) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone.

What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone?

The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone is Cc1ccc2c(C)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)oc2c1C.

What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone?

The InChIKey is SKNFEJGTFBIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-19-8-10-24-21(3)30(37-29(24)20(19)2)26(35)16-22-9-11-27(32-18-22)33-12-14-34(15-13-33)28(36)17-23-6-4-5-7-25(23)31/h4-11,18H,12-17H2,1-3H3.

What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone?

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone has a molecular weight of 499.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3,6,7-trimethyl-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 160861285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).