(3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H21BrFNO5 — CID 6661831

About (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661831) has the molecular formula C30H21BrFNO5 and a molecular weight of 574.40 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661831
• Molecular Formula: C30H21BrFNO5
• Molecular Weight: 574.40 g/mol
• Exact Mass: 573.06
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5cccc(F)c5O)C5=C(C[C@H]43)C(=O)C(Br)=CC5=O)C2=O)cc1
• InChI: InChI=1S/C30H21BrFNO5/c1-2-14-6-8-15(9-7-14)33-29(37)18-11-10-16-19(25(18)30(33)38)12-20-26(23(34)13-21(31)27(20)35)24(16)17-4-3-5-22(32)28(17)36/h2-10,13,18-19,24-25,36H,1,11-12H2/t18-,19+,24+,25-/m0/s1
• InChIKey: HYIQNLUEYZOCIA-MKTUGGFXSA-N
• XLogP: 5.14
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.40
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661831) is (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5cccc(F)c5O)C5=C(C[C@H]43)C(=O)C(Br)=CC5=O)C2=O)cc1.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is HYIQNLUEYZOCIA-MKTUGGFXSA-N. The full InChI is InChI=1S/C30H21BrFNO5/c1-2-14-6-8-15(9-7-14)33-29(37)18-11-10-16-19(25(18)30(33)38)12-20-26(23(34)13-21(31)27(20)35)24(16)17-4-3-5-22(32)28(17)36/h2-10,13,18-19,24-25,36H,1,11-12H2/t18-,19+,24+,25-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 574.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-2-(4-ethenylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).