2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H30FN5O9 — CID 3396240

About 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3396240) has the molecular formula C35H30FN5O9 and a molecular weight of 683.65 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3396240
• Molecular Formula: C35H30FN5O9
• Molecular Weight: 683.65 g/mol
• Exact Mass: 683.20
• IUPAC Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccccc6)C(=O)C5(C)C4c4cccc(F)c4O)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C35H30FN5O9/c1-35-23(32(44)39(34(35)46)17-8-5-4-6-9-17)16-22-19(28(35)21-10-7-11-24(36)30(21)42)12-13-20-27(22)33(45)38(31(20)43)18-14-25(40(47)48)29(37(2)3)26(15-18)41(49)50/h4-12,14-15,20,22-23,27-28,42H,13,16H2,1-3H3
• InChIKey: UATUAIUJPWKCDV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3396240) is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccccc6)C(=O)C5(C)C4c4cccc(F)c4O)C3C2=O)cc1[N+](=O)[O-].

What is the InChIKey of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is UATUAIUJPWKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O9/c1-35-23(32(44)39(34(35)46)17-8-5-4-6-9-17)16-22-19(28(35)21-10-7-11-24(36)30(21)42)12-13-20-27(22)33(45)38(31(20)43)18-14-25(40(47)48)29(37(2)3)26(15-18)41(49)50/h4-12,14-15,20,22-23,27-28,42H,13,16H2,1-3H3.

What are the key properties of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 683.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3396240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).