(1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C17H16N2O3 — CID 98533897

IUPAC(1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCc1ccc(-c2noc([C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@H]5C4)n2)cc1
InChIInChI=1S/C17H16N2O3/c1-8-2-4-9(5-3-8)15-18-16(22-19-15)13-10-6-11-12(7-10)21-17(20)14(11)13/h2-5,10-14H,6-7H2,1H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyBRWRHUDIVGYBEO-MBJXGIAVSA-N
MW296.33 g/mol
LogP2.71
Rot. Bonds2

About (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 98533897) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID98533897
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCc1ccc(-c2noc([C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@H]5C4)n2)cc1
InChIInChI=1S/C17H16N2O3/c1-8-2-4-9(5-3-8)15-18-16(22-19-15)13-10-6-11-12(7-10)21-17(20)14(11)13/h2-5,10-14H,6-7H2,1H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyBRWRHUDIVGYBEO-MBJXGIAVSA-N
XLogP2.71
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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Related Compounds

(1R,3R,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 51683642
2-methyl-N-(4-methylphenyl)-5-[5-[(1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 124807841
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(3R,5R)-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912131
5-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-oxazolidin-2-one
CID 126840269
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
cis-(1S,3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323133
1-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 126837717
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42585896
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17015658

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 98533897) is (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is Cc1ccc(-c2noc([C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@H]5C4)n2)cc1.
What is the InChIKey of (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is BRWRHUDIVGYBEO-MBJXGIAVSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-8-2-4-9(5-3-8)15-18-16(22-19-15)13-10-6-11-12(7-10)21-17(20)14(11)13/h2-5,10-14H,6-7H2,1H3/t10-,11+,12+,13-,14-/m1/s1.
What are the key properties of (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 296.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7R,9R)-9-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 98533897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).