(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H16N2O3 — CID 51530338

IUPAC(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C18H16N2O3/c21-17-14-8-4-5-9-15(14)18(22)20(17)11-13-10-16(23-19-13)12-6-2-1-3-7-12/h1-7,10,14-15H,8-9,11H2/t14-,15-/m1/s1
InChIKeyJIHFYKPJRBIFPA-HUUCEWRRSA-N
MW308.34 g/mol
LogP2.79
Rot. Bonds3

About (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51530338) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51530338
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C18H16N2O3/c21-17-14-8-4-5-9-15(14)18(22)20(17)11-13-10-16(23-19-13)12-6-2-1-3-7-12/h1-7,10,14-15H,8-9,11H2/t14-,15-/m1/s1
InChIKeyJIHFYKPJRBIFPA-HUUCEWRRSA-N
XLogP2.79
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 17407874
2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17441959
1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 55602710
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16765003
2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3491079
4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazin-2-one
CID 8548455
(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98423947
3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 120966966
5-(furan-2-yl)-5-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazolidine-2,4-dione
CID 47013283
(3R)-3'-[(5-phenyl-1,2-oxazol-3-yl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 41187001
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-2-carbaldehyde
CID 62655523

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51530338) is (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(-c2ccccc2)on1.
What is the InChIKey of (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JIHFYKPJRBIFPA-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17-14-8-4-5-9-15(14)18(22)20(17)11-13-10-16(23-19-13)12-6-2-1-3-7-12/h1-7,10,14-15H,8-9,11H2/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 308.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51530338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).