(12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

C22H10Br2F2N4O3 — CID 17273850

IUPAC(12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
SMILESN#CC1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2C1c1cc(Br)ccc1F
InChIInChI=1S/C22H10Br2F2N4O3/c23-10-1-3-14(25)9(5-10)6-16-21(31)32-19-13(8-27)17(12-7-11(24)2-4-15(12)26)18-20(30(16)19)33-22(28)29-18/h1-7,17H,(H2,28,29)/b16-6+
InChIKeyMUUNHOKOOKBQEK-OMCISZLKSA-N
MW576.15 g/mol
LogP3.45
Rot. Bonds2

About (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

(12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (PubChem CID 17273850) has the molecular formula C22H10Br2F2N4O3 and a molecular weight of 576.15 g/mol. Its IUPAC name is (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.

Molecular Properties

Compound Name(12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
PubChem CID17273850
Molecular FormulaC22H10Br2F2N4O3
Molecular Weight576.15 g/mol
Exact Mass573.91
IUPAC Name(12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
SMILESN#CC1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2C1c1cc(Br)ccc1F
InChIInChI=1S/C22H10Br2F2N4O3/c23-10-1-3-14(25)9(5-10)6-16-21(31)32-19-13(8-27)17(12-7-11(24)2-4-15(12)26)18-20(30(16)19)33-22(28)29-18/h1-7,17H,(H2,28,29)/b16-6+
InChIKeyMUUNHOKOOKBQEK-OMCISZLKSA-N
XLogP3.45
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.15
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The IUPAC name of (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (CID 17273850) is (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.
What is the SMILES notation for (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The canonical SMILES for (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is N#CC1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2C1c1cc(Br)ccc1F.
What is the InChIKey of (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The InChIKey is MUUNHOKOOKBQEK-OMCISZLKSA-N. The full InChI is InChI=1S/C22H10Br2F2N4O3/c23-10-1-3-14(25)9(5-10)6-16-21(31)32-19-13(8-27)17(12-7-11(24)2-4-15(12)26)18-20(30(16)19)33-22(28)29-18/h1-7,17H,(H2,28,29)/b16-6+.
What are the key properties of (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
(12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile has a molecular weight of 576.15 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is sourced from PubChem (CID 17273850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).