1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone

C18H24FN3O5S — CID 16670992

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
SMILESCN1[C@@H](C(=O)N2CCC3(CC2)OCCO3)C[C@@H](c2ccc(F)cc2)NS1(=O)=O
InChIInChI=1S/C18H24FN3O5S/c1-21-16(17(23)22-8-6-18(7-9-22)26-10-11-27-18)12-15(20-28(21,24)25)13-2-4-14(19)5-3-13/h2-5,15-16,20H,6-12H2,1H3/t15-,16+/m0/s1
InChIKeyCFDOJJWOYDJIND-JKSUJKDBSA-N
MW413.47 g/mol
LogP0.77
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone (PubChem CID 16670992) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
PubChem CID16670992
Molecular FormulaC18H24FN3O5S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
SMILESCN1[C@@H](C(=O)N2CCC3(CC2)OCCO3)C[C@@H](c2ccc(F)cc2)NS1(=O)=O
InChIInChI=1S/C18H24FN3O5S/c1-21-16(17(23)22-8-6-18(7-9-22)26-10-11-27-18)12-15(20-28(21,24)25)13-2-4-14(19)5-3-13/h2-5,15-16,20H,6-12H2,1H3/t15-,16+/m0/s1
InChIKeyCFDOJJWOYDJIND-JKSUJKDBSA-N
XLogP0.77
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.77
H-Bond Donors ≤ 51
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-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone (CID 16670992) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone is CN1[C@@H](C(=O)N2CCC3(CC2)OCCO3)C[C@@H](c2ccc(F)cc2)NS1(=O)=O.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
The InChIKey is CFDOJJWOYDJIND-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c1-21-16(17(23)22-8-6-18(7-9-22)26-10-11-27-18)12-15(20-28(21,24)25)13-2-4-14(19)5-3-13/h2-5,15-16,20H,6-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone has a molecular weight of 413.47 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 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-[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone is sourced from PubChem (CID 16670992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).