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

C19H18N2O3 — CID 98423947

IUPAC(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(-c2cc(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)on2)cc1
InChIInChI=1S/C19H18N2O3/c1-12-6-8-13(9-7-12)17-10-14(24-20-17)11-21-18(22)15-4-2-3-5-16(15)19(21)23/h2-3,6-10,15-16H,4-5,11H2,1H3/t15-,16+
InChIKeyJUYVAOXFYHHUFZ-IYBDPMFKSA-N
MW322.36 g/mol
LogP3.10
Rot. Bonds3

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

(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98423947) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98423947
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(-c2cc(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)on2)cc1
InChIInChI=1S/C19H18N2O3/c1-12-6-8-13(9-7-12)17-10-14(24-20-17)11-21-18(22)15-4-2-3-5-16(15)19(21)23/h2-3,6-10,15-16H,4-5,11H2,1H3/t15-,16+
InChIKeyJUYVAOXFYHHUFZ-IYBDPMFKSA-N
XLogP3.10
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98423947) is (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(-c2cc(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)on2)cc1.
What is the InChIKey of (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JUYVAOXFYHHUFZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-6-8-13(9-7-12)17-10-14(24-20-17)11-21-18(22)15-4-2-3-5-16(15)19(21)23/h2-3,6-10,15-16H,4-5,11H2,1H3/t15-,16+.
What are the key properties of (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98423947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).