6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione

C26H16F4N2O4S — CID 59241234

About 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione

6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione (PubChem CID 59241234) has the molecular formula C26H16F4N2O4S and a molecular weight of 528.48 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
• PubChem CID: 59241234
• Molecular Formula: C26H16F4N2O4S
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.08
• IUPAC Name: 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
• SMILES: Cc1ccc2c3oc(=O)c(Sc4cccc(C(F)(F)F)c4)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2n1
• InChI: InChI=1S/C26H16F4N2O4S/c1-13-5-10-18-21-19(24(34)32(23(18)31-13)12-14-6-8-16(27)9-7-14)20(33)22(25(35)36-21)37-17-4-2-3-15(11-17)26(28,29)30/h2-11,33H,12H2,1H3
• InChIKey: OKINZTDHAWBXLO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione?

The IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione (CID 59241234) is 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione.

What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione?

The canonical SMILES for 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione is Cc1ccc2c3oc(=O)c(Sc4cccc(C(F)(F)F)c4)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2n1.

What is the InChIKey of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione?

The InChIKey is OKINZTDHAWBXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N2O4S/c1-13-5-10-18-21-19(24(34)32(23(18)31-13)12-14-6-8-16(27)9-7-14)20(33)22(25(35)36-21)37-17-4-2-3-15(11-17)26(28,29)30/h2-11,33H,12H2,1H3.

What are the key properties of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione?

6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione has a molecular weight of 528.48 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione is sourced from PubChem (CID 59241234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).