3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid

C23H27FN4O4 — CID 59988687

About 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid

3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid (PubChem CID 59988687) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
• PubChem CID: 59988687
• Molecular Formula: C23H27FN4O4
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.20
• IUPAC Name: 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
• SMILES: O=C(O)CC(CC(=O)NNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
• InChI: InChI=1S/C23H27FN4O4/c24-18-6-1-4-16(12-18)17(14-22(31)32)13-21(30)28-27-20(29)8-2-7-19-10-9-15-5-3-11-25-23(15)26-19/h1,4,6,9-10,12,17H,2-3,5,7-8,11,13-14H2,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
• InChIKey: OYIPJVSCAHXFTM-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid?

The IUPAC name of 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid (CID 59988687) is 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid.

What is the SMILES notation for 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid?

The canonical SMILES for 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid is O=C(O)CC(CC(=O)NNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccc(F)c1.

What is the InChIKey of 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid?

The InChIKey is OYIPJVSCAHXFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c24-18-6-1-4-16(12-18)17(14-22(31)32)13-21(30)28-27-20(29)8-2-7-19-10-9-15-5-3-11-25-23(15)26-19/h1,4,6,9-10,12,17H,2-3,5,7-8,11,13-14H2,(H,25,26)(H,27,29)(H,28,30)(H,31,32).

What are the key properties of 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid?

3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid has a molecular weight of 442.49 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid is sourced from PubChem (CID 59988687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).