(3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

C23H16BrClN2O6 — CID 6662081

About (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

(3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 6662081) has the molecular formula C23H16BrClN2O6 and a molecular weight of 531.75 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
• PubChem CID: 6662081
• Molecular Formula: C23H16BrClN2O6
• Molecular Weight: 531.75 g/mol
• Exact Mass: 529.99
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
• SMILES: NC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cc(Cl)ccc4O)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C23H16BrClN2O6/c24-14-7-16(29)19-13(20(14)30)6-11-9(17(19)12-5-8(25)1-4-15(12)28)2-3-10-18(11)22(32)27(21(10)31)23(26)33/h1-2,4-5,7,10-11,17-18,28H,3,6H2,(H2,26,33)/t10-,11+,17+,18-/m0/s1
• InChIKey: MPPGNUDLJAFUGA-KQMZPGCISA-N
• XLogP: 2.89
• TPSA: 134.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (CID 6662081) is (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is NC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cc(Cl)ccc4O)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-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The InChIKey is MPPGNUDLJAFUGA-KQMZPGCISA-N. The full InChI is InChI=1S/C23H16BrClN2O6/c24-14-7-16(29)19-13(20(14)30)6-11-9(17(19)12-5-8(25)1-4-15(12)28)2-3-10-18(11)22(32)27(21(10)31)23(26)33/h1-2,4-5,7,10-11,17-18,28H,3,6H2,(H2,26,33)/t10-,11+,17+,18-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

(3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 531.75 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 6662081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).