6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione

C29H22F2N2O5S — CID 59240817

IUPAC6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(Cc1cccc(F)c1)c1ccc(N3CCOCC3)cc21
InChIInChI=1S/C29H22F2N2O5S/c30-18-5-3-4-17(14-18)16-33-22-9-8-19(32-10-12-37-13-11-32)15-20(22)26-24(28(33)35)25(34)27(29(36)38-26)39-23-7-2-1-6-21(23)31/h1-9,14-15,34H,10-13,16H2
InChIKeyOAILXYNBGJVOEF-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.13
Rot. Bonds5

About 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione

6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240817) has the molecular formula C29H22F2N2O5S and a molecular weight of 548.57 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240817
Molecular FormulaC29H22F2N2O5S
Molecular Weight548.57 g/mol
Exact Mass548.12
IUPAC Name6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(Cc1cccc(F)c1)c1ccc(N3CCOCC3)cc21
InChIInChI=1S/C29H22F2N2O5S/c30-18-5-3-4-17(14-18)16-33-22-9-8-19(32-10-12-37-13-11-32)15-20(22)26-24(28(33)35)25(34)27(29(36)38-26)39-23-7-2-1-6-21(23)31/h1-9,14-15,34H,10-13,16H2
InChIKeyOAILXYNBGJVOEF-UHFFFAOYSA-N
XLogP5.13
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione (CID 59240817) is 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(Cc1cccc(F)c1)c1ccc(N3CCOCC3)cc21.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is OAILXYNBGJVOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O5S/c30-18-5-3-4-17(14-18)16-33-22-9-8-19(32-10-12-37-13-11-32)15-20(22)26-24(28(33)35)25(34)27(29(36)38-26)39-23-7-2-1-6-21(23)31/h1-9,14-15,34H,10-13,16H2.
What are the key properties of 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione?
6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 548.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).