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

C26H23BrFNO5 — CID 6661840

About (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-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-tert-butyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661840) has the molecular formula C26H23BrFNO5 and a molecular weight of 528.37 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-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-tert-butyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661840
• Molecular Formula: C26H23BrFNO5
• Molecular Weight: 528.37 g/mol
• Exact Mass: 527.07
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cccc(F)c4O)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C26H23BrFNO5/c1-26(2,3)29-24(33)13-8-7-11-14(20(13)25(29)34)9-15-21(18(30)10-16(27)22(15)31)19(11)12-5-4-6-17(28)23(12)32/h4-7,10,13-14,19-20,32H,8-9H2,1-3H3/t13-,14+,19+,20-/m0/s1
• InChIKey: FKLYYVBDVMWCIV-SMHQJORMSA-N
• XLogP: 4.09
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.37
LogP ≤ 5	4.09
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-tert-butyl-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-tert-butyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661840) is (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-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-tert-butyl-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-tert-butyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cccc(F)c4O)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

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

The InChIKey is FKLYYVBDVMWCIV-SMHQJORMSA-N. The full InChI is InChI=1S/C26H23BrFNO5/c1-26(2,3)29-24(33)13-8-7-11-14(20(13)25(29)34)9-15-21(18(30)10-16(27)22(15)31)19(11)12-5-4-6-17(28)23(12)32/h4-7,10,13-14,19-20,32H,8-9H2,1-3H3/t13-,14+,19+,20-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-2-tert-butyl-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-tert-butyl-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 528.37 g/mol, XLogP of 4.09, 1 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-tert-butyl-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 6661840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).