3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid

C26H31FN4O6 — CID 90388419

About 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid

3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid (PubChem CID 90388419) has the molecular formula C26H31FN4O6 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid
• PubChem CID: 90388419
• Molecular Formula: C26H31FN4O6
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid
• SMILES: CC(C)OCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN(C)C(=O)O)c1=O
• InChI: InChI=1S/C26H31FN4O6/c1-16(2)37-12-9-28-24(33)21-23(32)22-20(31(25(21)34)11-4-10-30(3)26(35)36)14-18(15-29-22)13-17-5-7-19(27)8-6-17/h5-8,14-16,32H,4,9-13H2,1-3H3,(H,28,33)(H,35,36)
• InChIKey: VCUCUUCFUMLYSB-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid?

The IUPAC name of 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid (CID 90388419) is 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid.

What is the SMILES notation for 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid?

The canonical SMILES for 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid is CC(C)OCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN(C)C(=O)O)c1=O.

What is the InChIKey of 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid?

The InChIKey is VCUCUUCFUMLYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O6/c1-16(2)37-12-9-28-24(33)21-23(32)22-20(31(25(21)34)11-4-10-30(3)26(35)36)14-18(15-29-22)13-17-5-7-19(27)8-6-17/h5-8,14-16,32H,4,9-13H2,1-3H3,(H,28,33)(H,35,36).

What are the key properties of 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid?

3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid has a molecular weight of 514.55 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-(2-propan-2-yloxyethylcarbamoyl)-1,5-naphthyridin-1-yl]propyl-methylcarbamic acid is sourced from PubChem (CID 90388419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).