(3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H15N3O5 — CID 10125806

IUPAC(3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)N(c3ccc4nonc4c3)C(=O)[C@@H]12
InChIInChI=1S/C16H15N3O5/c1-15-6-10(20)16(2,23-15)12-11(15)13(21)19(14(12)22)7-3-4-8-9(5-7)18-24-17-8/h3-5,10-12,20H,6H2,1-2H3/t10-,11+,12-,15?,16?/m0/s1
InChIKeyQSIWSSIJUORLMJ-DGWNHINDSA-N
MW329.31 g/mol
LogP0.64
Rot. Bonds1

About (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 10125806) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID10125806
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)N(c3ccc4nonc4c3)C(=O)[C@@H]12
InChIInChI=1S/C16H15N3O5/c1-15-6-10(20)16(2,23-15)12-11(15)13(21)19(14(12)22)7-3-4-8-9(5-7)18-24-17-8/h3-5,10-12,20H,6H2,1-2H3/t10-,11+,12-,15?,16?/m0/s1
InChIKeyQSIWSSIJUORLMJ-DGWNHINDSA-N
XLogP0.64
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59858064
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 170262457
4-[(3aR,5S)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 71156518
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
CID 70917578
4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide
CID 58746032
(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59858072
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 68540919
(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58746038
5-[(3aS,4S,5S,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463714
5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463713

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 10125806) is (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)N(c3ccc4nonc4c3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QSIWSSIJUORLMJ-DGWNHINDSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-15-6-10(20)16(2,23-15)12-11(15)13(21)19(14(12)22)7-3-4-8-9(5-7)18-24-17-8/h3-5,10-12,20H,6H2,1-2H3/t10-,11+,12-,15?,16?/m0/s1.
What are the key properties of (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 329.31 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 10125806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).