9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H29BrN2O7 — CID 3460185

About 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3460185) has the molecular formula C35H29BrN2O7 and a molecular weight of 669.53 g/mol. Its IUPAC name is 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3460185
• Molecular Formula: C35H29BrN2O7
• Molecular Weight: 669.53 g/mol
• Exact Mass: 668.12
• IUPAC Name: 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(C1=COc3ccc(O)cc3C1)C1=CCC3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)C3C1C2
• InChI: InChI=1S/C35H29BrN2O7/c36-27-16-28(40)32-26(33(27)41)15-25-23(30(32)19-13-18-14-22(39)5-8-29(18)45-17-19)6-7-24-31(25)35(43)38(34(24)42)21-3-1-20(2-4-21)37-9-11-44-12-10-37/h1-6,8,14,16-17,24-25,30-31,39H,7,9-13,15H2
• InChIKey: FGXNYASRWMGTFA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.53
LogP ≤ 5	4.55
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': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3460185) is 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(C1=COc3ccc(O)cc3C1)C1=CCC3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)C3C1C2.

What is the InChIKey of 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is FGXNYASRWMGTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN2O7/c36-27-16-28(40)32-26(33(27)41)15-25-23(30(32)19-13-18-14-22(39)5-8-29(18)45-17-19)6-7-24-31(25)35(43)38(34(24)42)21-3-1-20(2-4-21)37-9-11-44-12-10-37/h1-6,8,14,16-17,24-25,30-31,39H,7,9-13,15H2.

What are the key properties of 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 669.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3460185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).