(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H12F6N2O — CID 51561265

IUPAC(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O/c21-19(22,23)13-3-1-2-11(9-13)8-12-6-7-28-17(12)27-16-10-14(20(24,25)26)4-5-15(16)18(28)29/h1-5,8-10H,6-7H2/b12-8+
InChIKeyGRNPUIVVTSELAQ-XYOKQWHBSA-N
MW410.32 g/mol
LogP5.38
Rot. Bonds1

About (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 51561265) has the molecular formula C20H12F6N2O and a molecular weight of 410.32 g/mol. Its IUPAC name is (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID51561265
Molecular FormulaC20H12F6N2O
Molecular Weight410.32 g/mol
Exact Mass410.09
IUPAC Name(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O/c21-19(22,23)13-3-1-2-11(9-13)8-12-6-7-28-17(12)27-16-10-14(20(24,25)26)4-5-15(16)18(28)29/h1-5,8-10H,6-7H2/b12-8+
InChIKeyGRNPUIVVTSELAQ-XYOKQWHBSA-N
XLogP5.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 51561265) is (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is GRNPUIVVTSELAQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H12F6N2O/c21-19(22,23)13-3-1-2-11(9-13)8-12-6-7-28-17(12)27-16-10-14(20(24,25)26)4-5-15(16)18(28)29/h1-5,8-10H,6-7H2/b12-8+.
What are the key properties of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 410.32 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 51561265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).