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

C20H21FN2O3S — CID 60543306

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
SMILESO=C(c1cccnc1SCc1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H21FN2O3S/c21-16-5-3-15(4-6-16)14-27-18-17(2-1-9-22-18)19(24)23-10-7-20(8-11-23)25-12-13-26-20/h1-6,9H,7-8,10-14H2
InChIKeyZFCYSCLNMLFZQL-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.49
Rot. Bonds4

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

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone (PubChem CID 60543306) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
PubChem CID60543306
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
SMILESO=C(c1cccnc1SCc1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H21FN2O3S/c21-16-5-3-15(4-6-16)14-27-18-17(2-1-9-22-18)19(24)23-10-7-20(8-11-23)25-12-13-26-20/h1-6,9H,7-8,10-14H2
InChIKeyZFCYSCLNMLFZQL-UHFFFAOYSA-N
XLogP3.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone (CID 60543306) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone is O=C(c1cccnc1SCc1ccc(F)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
The InChIKey is ZFCYSCLNMLFZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-16-5-3-15(4-6-16)14-27-18-17(2-1-9-22-18)19(24)23-10-7-20(8-11-23)25-12-13-26-20/h1-6,9H,7-8,10-14H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone has a molecular weight of 388.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone is sourced from PubChem (CID 60543306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).