N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide

C27H27FN4O4 — CID 43021164

About N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide (PubChem CID 43021164) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide
• PubChem CID: 43021164
• Molecular Formula: C27H27FN4O4
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H27FN4O4/c28-21-7-9-22(10-8-21)29-25(33)18-30-11-13-31(14-12-30)26(34)23-16-19-4-1-2-5-20(19)17-32(23)27(35)24-6-3-15-36-24/h1-10,15,23H,11-14,16-18H2,(H,29,33)
• InChIKey: XFNITWVLQNNZAN-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide (CID 43021164) is N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide?

The InChIKey is XFNITWVLQNNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-21-7-9-22(10-8-21)29-25(33)18-30-11-13-31(14-12-30)26(34)23-16-19-4-1-2-5-20(19)17-32(23)27(35)24-6-3-15-36-24/h1-10,15,23H,11-14,16-18H2,(H,29,33).

What are the key properties of N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide?

N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 490.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 43021164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).