[(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate

C25H20ClFN2O6 — CID 126646569

IUPAC[(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate
SMILESN#Cc1c(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)CCl)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H20ClFN2O6/c26-9-21(30)34-19-12-32-24-20(13-33-23(19)24)35-22-16-3-1-2-4-18(16)29(25(31)17(22)10-28)11-14-5-7-15(27)8-6-14/h1-8,19-20,23-24H,9,11-13H2/t19-,20-,23+,24+/m0/s1
InChIKeyHYLOCEGXOXNRAK-UWXQAFAOSA-N
MW498.89 g/mol
LogP2.76
Rot. Bonds6

About [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate

[(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate (PubChem CID 126646569) has the molecular formula C25H20ClFN2O6 and a molecular weight of 498.89 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate
PubChem CID126646569
Molecular FormulaC25H20ClFN2O6
Molecular Weight498.89 g/mol
Exact Mass498.10
IUPAC Name[(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate
SMILESN#Cc1c(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)CCl)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H20ClFN2O6/c26-9-21(30)34-19-12-32-24-20(13-33-23(19)24)35-22-16-3-1-2-4-18(16)29(25(31)17(22)10-28)11-14-5-7-15(27)8-6-14/h1-8,19-20,23-24H,9,11-13H2/t19-,20-,23+,24+/m0/s1
InChIKeyHYLOCEGXOXNRAK-UWXQAFAOSA-N
XLogP2.76
TPSA99.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate 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 [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate?
The IUPAC name of [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate (CID 126646569) is [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate?
The canonical SMILES for [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate is N#Cc1c(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)CCl)c2ccccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate?
The InChIKey is HYLOCEGXOXNRAK-UWXQAFAOSA-N. The full InChI is InChI=1S/C25H20ClFN2O6/c26-9-21(30)34-19-12-32-24-20(13-33-23(19)24)35-22-16-3-1-2-4-18(16)29(25(31)17(22)10-28)11-14-5-7-15(27)8-6-14/h1-8,19-20,23-24H,9,11-13H2/t19-,20-,23+,24+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate?
[(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate has a molecular weight of 498.89 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-3-[3-cyano-1-[(4-fluorophenyl)methyl]-2-oxoquinolin-4-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate is sourced from PubChem (CID 126646569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).