(3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione

C18H17F2NO5 — CID 16758792

IUPAC(3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESO=C1C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12
InChIInChI=1S/C18H17F2NO5/c19-7-1-4-11(10(20)5-7)21-17(25)9-3-2-8-12(22)6-13(23)16(24)14(8)15(9)18(21)26/h1,4-5,8-9,13-16,23-24H,2-3,6H2/t8-,9+,13+,14-,15-,16+/m0/s1
InChIKeyJACJBRWWWHWFPM-ATALGMRGSA-N
MW365.33 g/mol
LogP0.79
Rot. Bonds1

About (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione

(3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione (PubChem CID 16758792) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione.

Molecular Properties

Compound Name(3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
PubChem CID16758792
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Name(3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
SMILESO=C1C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12
InChIInChI=1S/C18H17F2NO5/c19-7-1-4-11(10(20)5-7)21-17(25)9-3-2-8-12(22)6-13(23)16(24)14(8)15(9)18(21)26/h1,4-5,8-9,13-16,23-24H,2-3,6H2/t8-,9+,13+,14-,15-,16+/m0/s1
InChIKeyJACJBRWWWHWFPM-ATALGMRGSA-N
XLogP0.79
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The IUPAC name of (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione (CID 16758792) is (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione.
What is the SMILES notation for (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The canonical SMILES for (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione is O=C1C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12.
What is the InChIKey of (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
The InChIKey is JACJBRWWWHWFPM-ATALGMRGSA-N. The full InChI is InChI=1S/C18H17F2NO5/c19-7-1-4-11(10(20)5-7)21-17(25)9-3-2-8-12(22)6-13(23)16(24)14(8)15(9)18(21)26/h1,4-5,8-9,13-16,23-24H,2-3,6H2/t8-,9+,13+,14-,15-,16+/m0/s1.
What are the key properties of (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione?
(3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione has a molecular weight of 365.33 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,8R,9S,9aS,9bR)-2-(2,4-difluorophenyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione is sourced from PubChem (CID 16758792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).