6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H21FN2O7 — CID 4153522

About 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4153522) has the molecular formula C29H21FN2O7 and a molecular weight of 528.49 g/mol. Its IUPAC name is 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4153522
• Molecular Formula: C29H21FN2O7
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.13
• IUPAC Name: 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C1C2
• InChI: InChI=1S/C29H21FN2O7/c1-13-11-22(33)20-12-19-16(23(25(20)26(13)34)17-3-2-4-21(30)27(17)35)9-10-18-24(19)29(37)31(28(18)36)14-5-7-15(8-6-14)32(38)39/h2-9,11,18-19,23-24,35H,10,12H2,1H3
• InChIKey: RBQVYRLSFWPLJC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 134.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4153522) is 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C1C2.

What is the InChIKey of 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is RBQVYRLSFWPLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O7/c1-13-11-22(33)20-12-19-16(23(25(20)26(13)34)17-3-2-4-21(30)27(17)35)9-10-18-24(19)29(37)31(28(18)36)14-5-7-15(8-6-14)32(38)39/h2-9,11,18-19,23-24,35H,10,12H2,1H3.

What are the key properties of 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 528.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4153522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).