methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

C23H18BrCl2FN2O7 — CID 5109577

About methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 5109577) has the molecular formula C23H18BrCl2FN2O7 and a molecular weight of 604.21 g/mol. Its IUPAC name is methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 5109577
• Molecular Formula: C23H18BrCl2FN2O7
• Molecular Weight: 604.21 g/mol
• Exact Mass: 601.97
• IUPAC Name: methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3ccc(O)c(F)c3)C2C1=O
• InChI: InChI=1S/C23H18BrCl2FN2O7/c1-36-21(35)29-17(31)11-4-3-10-12(15(11)18(29)32)7-22(25)19(33)28(8-24)20(34)23(22,26)16(10)9-2-5-14(30)13(27)6-9/h2-3,5-6,11-12,15-16,30H,4,7-8H2,1H3
• InChIKey: HWZQIWMOSRCMND-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.21
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 5109577) is methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3ccc(O)c(F)c3)C2C1=O.

What is the InChIKey of methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The InChIKey is HWZQIWMOSRCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2FN2O7/c1-36-21(35)29-17(31)11-4-3-10-12(15(11)18(29)32)7-22(25)19(33)28(8-24)20(34)23(22,26)16(10)9-2-5-14(30)13(27)6-9/h2-3,5-6,11-12,15-16,30H,4,7-8H2,1H3.

What are the key properties of methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 604.21 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 5109577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).