6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H27Cl3F5N3O7 — CID 4287616

About 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4287616) has the molecular formula C37H27Cl3F5N3O7 and a molecular weight of 826.99 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4287616
• Molecular Formula: C37H27Cl3F5N3O7
• Molecular Weight: 826.99 g/mol
• Exact Mass: 825.08
• IUPAC Name: 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O
• InChI: InChI=1S/C37H27Cl3F5N3O7/c1-54-22-13-15(12-21(38)31(22)49)24-18-6-7-19-23(33(51)47(32(19)50)17-4-2-16(3-5-17)46-8-10-55-11-9-46)20(18)14-36(39)34(52)48(35(53)37(24,36)40)30-28(44)26(42)25(41)27(43)29(30)45/h2-6,12-13,19-20,23-24,49H,7-11,14H2,1H3
• InChIKey: RVFGTMNLUFQEKC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.99
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4287616) is 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O.

What is the InChIKey of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is RVFGTMNLUFQEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27Cl3F5N3O7/c1-54-22-13-15(12-21(38)31(22)49)24-18-6-7-19-23(33(51)47(32(19)50)17-4-2-16(3-5-17)46-8-10-55-11-9-46)20(18)14-36(39)34(52)48(35(53)37(24,36)40)30-28(44)26(42)25(41)27(43)29(30)45/h2-6,12-13,19-20,23-24,49H,7-11,14H2,1H3.

What are the key properties of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 826.99 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4287616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).