6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one

C19H29FN2O2S — CID 167208259

IUPAC6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCSNC1CCc2ccc(C)c(=O)n2C1COC1CCC(CF)CC1
InChIInChI=1S/C19H29FN2O2S/c1-13-3-6-15-7-10-17(21-25-2)18(22(15)19(13)23)12-24-16-8-4-14(11-20)5-9-16/h3,6,14,16-18,21H,4-5,7-12H2,1-2H3
InChIKeyHYTVDNYOWKUJMN-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.43
Rot. Bonds6

About 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one

6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one (PubChem CID 167208259) has the molecular formula C19H29FN2O2S and a molecular weight of 368.52 g/mol. Its IUPAC name is 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one
PubChem CID167208259
Molecular FormulaC19H29FN2O2S
Molecular Weight368.52 g/mol
Exact Mass368.19
IUPAC Name6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCSNC1CCc2ccc(C)c(=O)n2C1COC1CCC(CF)CC1
InChIInChI=1S/C19H29FN2O2S/c1-13-3-6-15-7-10-17(21-25-2)18(22(15)19(13)23)12-24-16-8-4-14(11-20)5-9-16/h3,6,14,16-18,21H,4-5,7-12H2,1-2H3
InChIKeyHYTVDNYOWKUJMN-UHFFFAOYSA-N
XLogP3.43
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.43
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 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
The IUPAC name of 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one (CID 167208259) is 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one.
What is the SMILES notation for 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
The canonical SMILES for 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one is CSNC1CCc2ccc(C)c(=O)n2C1COC1CCC(CF)CC1.
What is the InChIKey of 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
The InChIKey is HYTVDNYOWKUJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O2S/c1-13-3-6-15-7-10-17(21-25-2)18(22(15)19(13)23)12-24-16-8-4-14(11-20)5-9-16/h3,6,14,16-18,21H,4-5,7-12H2,1-2H3.
What are the key properties of 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one has a molecular weight of 368.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one is sourced from PubChem (CID 167208259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).