1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one

C21H27N3O3 — CID 95990967

IUPAC1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one
SMILESCc1noc([C@@H]2CN(C(=O)CCCc3ccccc3)CC23CCOCC3)n1
InChIInChI=1S/C21H27N3O3/c1-16-22-20(27-23-16)18-14-24(15-21(18)10-12-26-13-11-21)19(25)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3/t18-/m0/s1
InChIKeySPMZQWYMCYZWBS-SFHVURJKSA-N
MW369.47 g/mol
LogP3.12
Rot. Bonds5

About 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one

1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one (PubChem CID 95990967) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one
PubChem CID95990967
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one
SMILESCc1noc([C@@H]2CN(C(=O)CCCc3ccccc3)CC23CCOCC3)n1
InChIInChI=1S/C21H27N3O3/c1-16-22-20(27-23-16)18-14-24(15-21(18)10-12-26-13-11-21)19(25)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3/t18-/m0/s1
InChIKeySPMZQWYMCYZWBS-SFHVURJKSA-N
XLogP3.12
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]pentan-1-one
CID 71836225
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-methylphenyl)ethanone
CID 71836236
4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 91912436
1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one
CID 91912405
3-phenyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 110876597
[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 97045302
2-cyclopentyl-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 71836160
4-methyl-1-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]pentan-1-one
CID 86771711
3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
CID 71783880
2-(3-phenylpropanoyl)-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739581
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone
CID 71836129
1-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71686901

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one (CID 95990967) is 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one is Cc1noc([C@@H]2CN(C(=O)CCCc3ccccc3)CC23CCOCC3)n1.
What is the InChIKey of 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one?
The InChIKey is SPMZQWYMCYZWBS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-22-20(27-23-16)18-14-24(15-21(18)10-12-26-13-11-21)19(25)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one?
1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one has a molecular weight of 369.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 95990967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).