[3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C37H29BClFN2O7 — CID 6659883

About [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 6659883) has the molecular formula C37H29BClFN2O7 and a molecular weight of 678.91 g/mol. Its IUPAC name is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 6659883
• Molecular Formula: C37H29BClFN2O7
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.17
• IUPAC Name: [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: C[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12
• InChI: InChI=1S/C37H29BClFN2O7/c1-37-26(34(45)42(36(37)47)21-10-13-28(40)27(39)16-21)17-25-23(32(37)31-22-8-3-2-5-18(22)9-14-29(31)43)11-12-24-30(25)35(46)41(33(24)44)20-7-4-6-19(15-20)38(48)49/h2-11,13-16,24-26,30,32,43,48-49H,12,17H2,1H3/t24-,25+,26-,30-,32+,37+/m0/s1
• InChIKey: IOFRFWHJXCCJIZ-CEWRYDCDSA-N
• XLogP: 4.45
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 6659883) is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is C[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12.

What is the InChIKey of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is IOFRFWHJXCCJIZ-CEWRYDCDSA-N. The full InChI is InChI=1S/C37H29BClFN2O7/c1-37-26(34(45)42(36(37)47)21-10-13-28(40)27(39)16-21)17-25-23(32(37)31-22-8-3-2-5-18(22)9-14-29(31)43)11-12-24-30(25)35(46)41(33(24)44)20-7-4-6-19(15-20)38(48)49/h2-11,13-16,24-26,30,32,43,48-49H,12,17H2,1H3/t24-,25+,26-,30-,32+,37+/m0/s1.

What are the key properties of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 678.91 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 6659883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).