3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione

C31H27FN2O6S — CID 145494627

About 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione

3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 145494627) has the molecular formula C31H27FN2O6S and a molecular weight of 574.63 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione
• PubChem CID: 145494627
• Molecular Formula: C31H27FN2O6S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.16
• IUPAC Name: 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione
• SMILES: O=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(-c1ccccc1)c1cc(OCCCN3CCOCC3)ccc21
• InChI: InChI=1S/C31H27FN2O6S/c32-23-9-4-5-10-25(23)41-29-27(35)26-28(40-31(29)37)22-12-11-21(39-16-6-13-33-14-17-38-18-15-33)19-24(22)34(30(26)36)20-7-2-1-3-8-20/h1-5,7-12,19,35H,6,13-18H2
• InChIKey: ZSOVBOVTSLSUFD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione?

The IUPAC name of 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione (CID 145494627) is 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione.

What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione?

The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(-c1ccccc1)c1cc(OCCCN3CCOCC3)ccc21.

What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione?

The InChIKey is ZSOVBOVTSLSUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O6S/c32-23-9-4-5-10-25(23)41-29-27(35)26-28(40-31(29)37)22-12-11-21(39-16-6-13-33-14-17-38-18-15-33)19-24(22)34(30(26)36)20-7-2-1-3-8-20/h1-5,7-12,19,35H,6,13-18H2.

What are the key properties of 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione?

3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 574.63 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-(3-morpholin-4-ylpropoxy)-6-phenylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 145494627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).