6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione

C25H16FNO4S — CID 59240850

IUPAC6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1)c(=O)n(Cc1cccc(F)c1)c1ccccc21
InChIInChI=1S/C25H16FNO4S/c26-16-8-6-7-15(13-16)14-27-19-12-5-4-11-18(19)22-20(24(27)29)21(28)23(25(30)31-22)32-17-9-2-1-3-10-17/h1-13,28H,14H2
InChIKeyOANBZFCWLYTUGP-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.15
Rot. Bonds4

About 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione

6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240850) has the molecular formula C25H16FNO4S and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240850
Molecular FormulaC25H16FNO4S
Molecular Weight445.47 g/mol
Exact Mass445.08
IUPAC Name6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1)c(=O)n(Cc1cccc(F)c1)c1ccccc21
InChIInChI=1S/C25H16FNO4S/c26-16-8-6-7-15(13-16)14-27-19-12-5-4-11-18(19)22-20(24(27)29)21(28)23(25(30)31-22)32-17-9-2-1-3-10-17/h1-13,28H,14H2
InChIKeyOANBZFCWLYTUGP-UHFFFAOYSA-N
XLogP5.15
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59240850) is 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccccc1)c(=O)n(Cc1cccc(F)c1)c1ccccc21.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is OANBZFCWLYTUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNO4S/c26-16-8-6-7-15(13-16)14-27-19-12-5-4-11-18(19)22-20(24(27)29)21(28)23(25(30)31-22)32-17-9-2-1-3-10-17/h1-13,28H,14H2.
What are the key properties of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 445.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).