3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one

C23H23FN2OS — CID 166798591

IUPAC3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCSNC1CCc2ccc(F)c(=O)n2C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H23FN2OS/c1-28-25-21-13-11-19-10-12-20(24)23(27)26(19)22(21)15-16-6-5-9-18(14-16)17-7-3-2-4-8-17/h2-10,12,14,21-22,25H,11,13,15H2,1H3
InChIKeyFXKWULVDHODFTQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.62
Rot. Bonds5

About 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one

3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one (PubChem CID 166798591) has the molecular formula C23H23FN2OS and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
PubChem CID166798591
Molecular FormulaC23H23FN2OS
Molecular Weight394.52 g/mol
Exact Mass394.15
IUPAC Name3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCSNC1CCc2ccc(F)c(=O)n2C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H23FN2OS/c1-28-25-21-13-11-19-10-12-20(24)23(27)26(19)22(21)15-16-6-5-9-18(14-16)17-7-3-2-4-8-17/h2-10,12,14,21-22,25H,11,13,15H2,1H3
InChIKeyFXKWULVDHODFTQ-UHFFFAOYSA-N
XLogP4.62
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one?
The IUPAC name of 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one (CID 166798591) is 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one.
What is the SMILES notation for 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one?
The canonical SMILES for 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one is CSNC1CCc2ccc(F)c(=O)n2C1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one?
The InChIKey is FXKWULVDHODFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2OS/c1-28-25-21-13-11-19-10-12-20(24)23(27)26(19)22(21)15-16-6-5-9-18(14-16)17-7-3-2-4-8-17/h2-10,12,14,21-22,25H,11,13,15H2,1H3.
What are the key properties of 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one?
3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one has a molecular weight of 394.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one is sourced from PubChem (CID 166798591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).