7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one

C25H33FN2O2S — CID 167208228

IUPAC7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCCSNC1CCc2ccc(C)c(=O)n2C1COC1CCC(c2ccccc2F)CC1
InChIInChI=1S/C25H33FN2O2S/c1-3-31-27-23-15-12-19-11-8-17(2)25(29)28(19)24(23)16-30-20-13-9-18(10-14-20)21-6-4-5-7-22(21)26/h4-8,11,18,20,23-24,27H,3,9-10,12-16H2,1-2H3
InChIKeyUJQAGLBYXPVLFU-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.15
Rot. Bonds7

About 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one

7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one (PubChem CID 167208228) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one
PubChem CID167208228
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC Name7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCCSNC1CCc2ccc(C)c(=O)n2C1COC1CCC(c2ccccc2F)CC1
InChIInChI=1S/C25H33FN2O2S/c1-3-31-27-23-15-12-19-11-8-17(2)25(29)28(19)24(23)16-30-20-13-9-18(10-14-20)21-6-4-5-7-22(21)26/h4-8,11,18,20,23-24,27H,3,9-10,12-16H2,1-2H3
InChIKeyUJQAGLBYXPVLFU-UHFFFAOYSA-N
XLogP5.15
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one?
The IUPAC name of 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one (CID 167208228) is 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one.
What is the SMILES notation for 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one?
The canonical SMILES for 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one is CCSNC1CCc2ccc(C)c(=O)n2C1COC1CCC(c2ccccc2F)CC1.
What is the InChIKey of 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one?
The InChIKey is UJQAGLBYXPVLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-3-31-27-23-15-12-19-11-8-17(2)25(29)28(19)24(23)16-30-20-13-9-18(10-14-20)21-6-4-5-7-22(21)26/h4-8,11,18,20,23-24,27H,3,9-10,12-16H2,1-2H3.
What are the key properties of 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one?
7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one has a molecular weight of 444.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one is sourced from PubChem (CID 167208228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).