(3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole

C8H11NO — CID 166466598

IUPAC(3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole
SMILESC1=NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C8H11NO/c1-2-8-6-4-9-3-5(6)7(1)10-8/h3,5-8H,1-2,4H2/t5-,6+,7-,8+/m1/s1
InChIKeySBGRVHYGLBXTET-CWKFCGSDSA-N
MW137.18 g/mol
LogP0.86
Rot. Bonds

About (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole

(3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole (PubChem CID 166466598) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole
PubChem CID166466598
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole
SMILESC1=NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C8H11NO/c1-2-8-6-4-9-3-5(6)7(1)10-8/h3,5-8H,1-2,4H2/t5-,6+,7-,8+/m1/s1
InChIKeySBGRVHYGLBXTET-CWKFCGSDSA-N
XLogP0.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole?
The IUPAC name of (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole (CID 166466598) is (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole.
What is the SMILES notation for (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole?
The canonical SMILES for (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole is C1=NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole?
The InChIKey is SBGRVHYGLBXTET-CWKFCGSDSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-8-6-4-9-3-5(6)7(1)10-8/h3,5-8H,1-2,4H2/t5-,6+,7-,8+/m1/s1.
What are the key properties of (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole?
(3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole has a molecular weight of 137.18 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole is sourced from PubChem (CID 166466598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).