(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C21H17NO3 — CID 98063722

IUPAC(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)Cc1ccccc1-3)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C21H17NO3/c23-20-18-16-7-8-17(25-16)19(18)21(24)22(20)13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)15/h1-6,10,16-19H,7-9H2/t16-,17-,18-,19-/m0/s1
InChIKeyHYWAXBUFGRBDKI-VJANTYMQSA-N
MW331.37 g/mol
LogP2.92
Rot. Bonds1

About (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98063722) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98063722
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)Cc1ccccc1-3)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C21H17NO3/c23-20-18-16-7-8-17(25-16)19(18)21(24)22(20)13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)15/h1-6,10,16-19H,7-9H2/t16-,17-,18-,19-/m0/s1
InChIKeyHYWAXBUFGRBDKI-VJANTYMQSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 3669106
(3aS,4R,7R,7aS)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124762904
4-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-dione
CID 12034266
2-(9H-fluoren-2-yl)isoindole-1,3-dione
CID 1331291
(3aS,4R,7S,7aR)-2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11896551
(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 125037417
(3aR,4S,7S,7aR)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98222170
(3aR,4S,7S,7aS)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98222169
(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101164096
(3aS,4R,7S,7aR)-2-[4-(4-chlorophenyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51386684
(5S)-5-(aminomethyl)-3-(9H-fluoren-2-yl)-1,3-oxazolidin-2-one
CID 15858850
1-(4-bromophenyl)-3-(9H-fluoren-2-yl)-5-sulfanylideneimidazolidine-2,4-dione
CID 44516360

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98063722) is (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-(9H-fluoren-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)N1c1ccc3c(c1)Cc1ccccc1-3)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HYWAXBUFGRBDKI-VJANTYMQSA-N. The full InChI is InChI=1S/C21H17NO3/c23-20-18-16-7-8-17(25-16)19(18)21(24)22(20)13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)15/h1-6,10,16-19H,7-9H2/t16-,17-,18-,19-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 331.37 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98063722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).