1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

C22H21N3O4 — CID 20973307

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2nc(-c3ccccc3)no2)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H21N3O4/c26-21(25-11-9-22(10-12-25)27-13-14-28-22)18-8-4-7-17(15-18)20-23-19(24-29-20)16-5-2-1-3-6-16/h1-8,15H,9-14H2
InChIKeyLJRCSCXYMWOJSS-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.38
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 20973307) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID20973307
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2nc(-c3ccccc3)no2)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H21N3O4/c26-21(25-11-9-22(10-12-25)27-13-14-28-22)18-8-4-7-17(15-18)20-23-19(24-29-20)16-5-2-1-3-6-16/h1-8,15H,9-14H2
InChIKeyLJRCSCXYMWOJSS-UHFFFAOYSA-N
XLogP3.38
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (CID 20973307) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is O=C(c1cccc(-c2nc(-c3ccccc3)no2)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is LJRCSCXYMWOJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-21(25-11-9-22(10-12-25)27-13-14-28-22)18-8-4-7-17(15-18)20-23-19(24-29-20)16-5-2-1-3-6-16/h1-8,15H,9-14H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 391.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 20973307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).