1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one

C17H22FNO3S — CID 20967503

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
SMILESO=C(CCSCc1ccccc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H22FNO3S/c18-15-4-2-1-3-14(15)13-23-12-5-16(20)19-8-6-17(7-9-19)21-10-11-22-17/h1-4H,5-13H2
InChIKeyKOJBMEHHUTXPMS-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.81
Rot. Bonds5

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one (PubChem CID 20967503) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
PubChem CID20967503
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
SMILESO=C(CCSCc1ccccc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H22FNO3S/c18-15-4-2-1-3-14(15)13-23-12-5-16(20)19-8-6-17(7-9-19)21-10-11-22-17/h1-4H,5-13H2
InChIKeyKOJBMEHHUTXPMS-UHFFFAOYSA-N
XLogP2.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one 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 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one (CID 20967503) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one is O=C(CCSCc1ccccc1F)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The InChIKey is KOJBMEHHUTXPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-15-4-2-1-3-14(15)13-23-12-5-16(20)19-8-6-17(7-9-19)21-10-11-22-17/h1-4H,5-13H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one has a molecular weight of 339.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 20967503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).