(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C21H16N2O3 — CID 125037417

IUPAC(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc4ccccc4cc3c1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C21H16N2O3/c24-20-18-16-7-8-17(26-16)19(18)21(25)23(20)13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)22-15/h1-6,9-10,16-19H,7-8H2/t16-,17-,18+,19+/m1/s1
InChIKeyZFIWJYUGQAWGLK-YRXWBPOGSA-N
MW344.37 g/mol
LogP3.05
Rot. Bonds1

About (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 125037417) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID125037417
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc4ccccc4cc3c1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C21H16N2O3/c24-20-18-16-7-8-17(26-16)19(18)21(25)23(20)13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)22-15/h1-6,9-10,16-19H,7-8H2/t16-,17-,18+,19+/m1/s1
InChIKeyZFIWJYUGQAWGLK-YRXWBPOGSA-N
XLogP3.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

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CID 68539749
(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
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2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
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(3aS,4R,7R,7aS)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124762904
(3aS,4R,7S,7aR)-2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
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2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
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CID 98222169
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 125037417) is (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc4ccccc4cc3c1)[C@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZFIWJYUGQAWGLK-YRXWBPOGSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-20-18-16-7-8-17(26-16)19(18)21(25)23(20)13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)22-15/h1-6,9-10,16-19H,7-8H2/t16-,17-,18+,19+/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 125037417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).