9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione

C30H24F4N2O4S — CID 59241200

About 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione

9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241200) has the molecular formula C30H24F4N2O4S and a molecular weight of 584.59 g/mol. Its IUPAC name is 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

• Compound Name: 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
• PubChem CID: 59241200
• Molecular Formula: C30H24F4N2O4S
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.14
• IUPAC Name: 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
• SMILES: CCN(CC)c1ccc2c(c1)c1oc(=O)c(Sc3ccc(C(F)(F)F)cc3)c(O)c1c(=O)n2Cc1cccc(F)c1
• InChI: InChI=1S/C30H24F4N2O4S/c1-3-35(4-2)20-10-13-23-22(15-20)26-24(28(38)36(23)16-17-6-5-7-19(31)14-17)25(37)27(29(39)40-26)41-21-11-8-18(9-12-21)30(32,33)34/h5-15,37H,3-4,16H2,1-2H3
• InChIKey: YMRXNBZUKVOWSX-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 75.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	7.02
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 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

The IUPAC name of 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59241200) is 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

What is the SMILES notation for 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

The canonical SMILES for 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is CCN(CC)c1ccc2c(c1)c1oc(=O)c(Sc3ccc(C(F)(F)F)cc3)c(O)c1c(=O)n2Cc1cccc(F)c1.

What is the InChIKey of 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

The InChIKey is YMRXNBZUKVOWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N2O4S/c1-3-35(4-2)20-10-13-23-22(15-20)26-24(28(38)36(23)16-17-6-5-7-19(31)14-17)25(37)27(29(39)40-26)41-21-11-8-18(9-12-21)30(32,33)34/h5-15,37H,3-4,16H2,1-2H3.

What are the key properties of 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 584.59 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(diethylamino)-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).