4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid

C35H30ClFN2O7 — CID 6660107

About 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid (PubChem CID 6660107) has the molecular formula C35H30ClFN2O7 and a molecular weight of 645.08 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid
• PubChem CID: 6660107
• Molecular Formula: C35H30ClFN2O7
• Molecular Weight: 645.08 g/mol
• Exact Mass: 644.17
• IUPAC Name: 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic 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(CCCC(=O)O)C(=O)[C@@H]31)[C@@H]2c1ccc(O)c2ccccc12
• InChI: InChI=1S/C35H30ClFN2O7/c1-35-24(32(44)39(34(35)46)17-8-12-26(37)25(36)15-17)16-23-21(30(35)20-11-13-27(40)19-6-3-2-5-18(19)20)9-10-22-29(23)33(45)38(31(22)43)14-4-7-28(41)42/h2-3,5-6,8-9,11-13,15,22-24,29-30,40H,4,7,10,14,16H2,1H3,(H,41,42)/t22-,23+,24-,29-,30-,35+/m0/s1
• InChIKey: JKGJBIGAGRKGIR-NIIZRAFNSA-N
• XLogP: 5.43
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.08
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid?

The IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid (CID 6660107) is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid.

What is the SMILES notation for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid?

The canonical SMILES for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic 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(CCCC(=O)O)C(=O)[C@@H]31)[C@@H]2c1ccc(O)c2ccccc12.

What is the InChIKey of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid?

The InChIKey is JKGJBIGAGRKGIR-NIIZRAFNSA-N. The full InChI is InChI=1S/C35H30ClFN2O7/c1-35-24(32(44)39(34(35)46)17-8-12-26(37)25(36)15-17)16-23-21(30(35)20-11-13-27(40)19-6-3-2-5-18(19)20)9-10-22-29(23)33(45)38(31(22)43)14-4-7-28(41)42/h2-3,5-6,8-9,11-13,15,22-24,29-30,40H,4,7,10,14,16H2,1H3,(H,41,42)/t22-,23+,24-,29-,30-,35+/m0/s1.

What are the key properties of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid?

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid has a molecular weight of 645.08 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid is sourced from PubChem (CID 6660107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).