(3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone

C24H23F2N3O3 — CID 91912486

IUPAC(3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESCc1ccc(-c2nnc(C3CN(C(=O)c4ccc(F)c(F)c4)CC34CCOCC4)o2)cc1
InChIInChI=1S/C24H23F2N3O3/c1-15-2-4-16(5-3-15)21-27-28-22(32-21)18-13-29(14-24(18)8-10-31-11-9-24)23(30)17-6-7-19(25)20(26)12-17/h2-7,12,18H,8-11,13-14H2,1H3
InChIKeyAULTXXJZAWCKEL-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.36
Rot. Bonds3

About (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone

(3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone (PubChem CID 91912486) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
PubChem CID91912486
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name(3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESCc1ccc(-c2nnc(C3CN(C(=O)c4ccc(F)c(F)c4)CC34CCOCC4)o2)cc1
InChIInChI=1S/C24H23F2N3O3/c1-15-2-4-16(5-3-15)21-27-28-22(32-21)18-13-29(14-24(18)8-10-31-11-9-24)23(30)17-6-7-19(25)20(26)12-17/h2-7,12,18H,8-11,13-14H2,1H3
InChIKeyAULTXXJZAWCKEL-UHFFFAOYSA-N
XLogP4.36
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone (CID 91912486) is (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone is Cc1ccc(-c2nnc(C3CN(C(=O)c4ccc(F)c(F)c4)CC34CCOCC4)o2)cc1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The InChIKey is AULTXXJZAWCKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-15-2-4-16(5-3-15)21-27-28-22(32-21)18-13-29(14-24(18)8-10-31-11-9-24)23(30)17-6-7-19(25)20(26)12-17/h2-7,12,18H,8-11,13-14H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
(3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone has a molecular weight of 439.46 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 91912486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).