(4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C20H22FNO2S — CID 110140063

IUPAC(4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESO=C1C[C@H](c2cccs2)[C@@H]2[C@@H](CCC[C@@H]2O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FNO2S/c21-14-8-6-13(7-9-14)12-22-16-3-1-4-17(23)20(16)15(11-19(22)24)18-5-2-10-25-18/h2,5-10,15-17,20,23H,1,3-4,11-12H2/t15-,16-,17+,20-/m1/s1
InChIKeyGUNSVTCPIWQYIV-PDOICOKGSA-N
MW359.47 g/mol
LogP3.93
Rot. Bonds3

About (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

(4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 110140063) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name(4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID110140063
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name(4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESO=C1C[C@H](c2cccs2)[C@@H]2[C@@H](CCC[C@@H]2O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FNO2S/c21-14-8-6-13(7-9-14)12-22-16-3-1-4-17(23)20(16)15(11-19(22)24)18-5-2-10-25-18/h2,5-10,15-17,20,23H,1,3-4,11-12H2/t15-,16-,17+,20-/m1/s1
InChIKeyGUNSVTCPIWQYIV-PDOICOKGSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 110140063) is (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is O=C1C[C@H](c2cccs2)[C@@H]2[C@@H](CCC[C@@H]2O)N1Cc1ccc(F)cc1.
What is the InChIKey of (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is GUNSVTCPIWQYIV-PDOICOKGSA-N. The full InChI is InChI=1S/C20H22FNO2S/c21-14-8-6-13(7-9-14)12-22-16-3-1-4-17(23)20(16)15(11-19(22)24)18-5-2-10-25-18/h2,5-10,15-17,20,23H,1,3-4,11-12H2/t15-,16-,17+,20-/m1/s1.
What are the key properties of (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
(4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 359.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-hydroxy-4-thiophen-2-yl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 110140063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).