2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one

C30H12F6N4O3 — CID 59413341

IUPAC2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one
SMILESO=C1c2cc(Oc3ccc4c(c3)-c3nc5cc(C(F)(F)F)ccc5n3C4=O)ccc2-c2nc3cc(C(F)(F)F)ccc3n21
InChIInChI=1S/C30H12F6N4O3/c31-29(32,33)13-1-7-23-21(9-13)37-25-17-5-3-16(12-20(17)28(42)39(23)25)43-15-4-6-18-19(11-15)26-38-22-10-14(30(34,35)36)2-8-24(22)40(26)27(18)41/h1-12H
InChIKeyVNKJZECDIFRHMO-UHFFFAOYSA-N
MW590.44 g/mol
LogP7.55
Rot. Bonds2

About 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one

2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one (PubChem CID 59413341) has the molecular formula C30H12F6N4O3 and a molecular weight of 590.44 g/mol. Its IUPAC name is 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one.

Molecular Properties

Compound Name2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one
PubChem CID59413341
Molecular FormulaC30H12F6N4O3
Molecular Weight590.44 g/mol
Exact Mass590.08
IUPAC Name2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one
SMILESO=C1c2cc(Oc3ccc4c(c3)-c3nc5cc(C(F)(F)F)ccc5n3C4=O)ccc2-c2nc3cc(C(F)(F)F)ccc3n21
InChIInChI=1S/C30H12F6N4O3/c31-29(32,33)13-1-7-23-21(9-13)37-25-17-5-3-16(12-20(17)28(42)39(23)25)43-15-4-6-18-19(11-15)26-38-22-10-14(30(34,35)36)2-8-24(22)40(26)27(18)41/h1-12H
InChIKeyVNKJZECDIFRHMO-UHFFFAOYSA-N
XLogP7.55
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one?
The IUPAC name of 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one (CID 59413341) is 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one.
What is the SMILES notation for 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one?
The canonical SMILES for 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one is O=C1c2cc(Oc3ccc4c(c3)-c3nc5cc(C(F)(F)F)ccc5n3C4=O)ccc2-c2nc3cc(C(F)(F)F)ccc3n21.
What is the InChIKey of 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one?
The InChIKey is VNKJZECDIFRHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F6N4O3/c31-29(32,33)13-1-7-23-21(9-13)37-25-17-5-3-16(12-20(17)28(42)39(23)25)43-15-4-6-18-19(11-15)26-38-22-10-14(30(34,35)36)2-8-24(22)40(26)27(18)41/h1-12H.
What are the key properties of 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one?
2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one has a molecular weight of 590.44 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-oxo-7-(trifluoromethyl)isoindolo[2,1-a]benzimidazol-3-yl]oxy-7-(trifluoromethyl)isoindolo[2,3-a]benzimidazol-11-one is sourced from PubChem (CID 59413341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).