2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H29ClFN3O7 — CID 3461861

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3461861) has the molecular formula C39H29ClFN3O7 and a molecular weight of 706.13 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3461861
• Molecular Formula: C39H29ClFN3O7
• Molecular Weight: 706.13 g/mol
• Exact Mass: 705.17
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C31)C2c1ccc(CO)o1
• InChI: InChI=1S/C39H29ClFN3O7/c1-39-26(36(47)44(38(39)49)21-10-14-28(41)27(40)16-21)17-25-23(33(39)31-15-11-22(18-45)50-31)12-13-24-32(25)37(48)43(35(24)46)20-8-6-19(7-9-20)34-42-29-4-2-3-5-30(29)51-34/h2-12,14-16,24-26,32-33,45H,13,17-18H2,1H3
• InChIKey: FBTNUPOSFMTDQK-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 134.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.13
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3461861) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-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-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C31)C2c1ccc(CO)o1.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FBTNUPOSFMTDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29ClFN3O7/c1-39-26(36(47)44(38(39)49)21-10-14-28(41)27(40)16-21)17-25-23(33(39)31-15-11-22(18-45)50-31)12-13-24-32(25)37(48)43(35(24)46)20-8-6-19(7-9-20)34-42-29-4-2-3-5-30(29)51-34/h2-12,14-16,24-26,32-33,45H,13,17-18H2,1H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 706.13 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3461861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).