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

C24H17F2N3O5 — CID 17273853

IUPACethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2C1c1ccccc1F
InChIInChI=1S/C24H17F2N3O5/c1-2-32-23(31)18-17(13-8-4-6-10-15(13)26)19-21(34-24(27)28-19)29-16(22(30)33-20(18)29)11-12-7-3-5-9-14(12)25/h3-11,17H,2H2,1H3,(H2,27,28)/b16-11+
InChIKeyYIWFZEWXHWRSLZ-LFIBNONCSA-N
MW465.41 g/mol
LogP1.97
Rot. Bonds4

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

ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (PubChem CID 17273853) has the molecular formula C24H17F2N3O5 and a molecular weight of 465.41 g/mol. Its IUPAC name is ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
PubChem CID17273853
Molecular FormulaC24H17F2N3O5
Molecular Weight465.41 g/mol
Exact Mass465.11
IUPAC Nameethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
SMILESCCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2C1c1ccccc1F
InChIInChI=1S/C24H17F2N3O5/c1-2-32-23(31)18-17(13-8-4-6-10-15(13)26)19-21(34-24(27)28-19)29-16(22(30)33-20(18)29)11-12-7-3-5-9-14(12)25/h3-11,17H,2H2,1H3,(H2,27,28)/b16-11+
InChIKeyYIWFZEWXHWRSLZ-LFIBNONCSA-N
XLogP1.97
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The IUPAC name of ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (CID 17273853) is ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate.
What is the SMILES notation for ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The canonical SMILES for ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2C1c1ccccc1F.
What is the InChIKey of ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The InChIKey is YIWFZEWXHWRSLZ-LFIBNONCSA-N. The full InChI is InChI=1S/C24H17F2N3O5/c1-2-32-23(31)18-17(13-8-4-6-10-15(13)26)19-21(34-24(27)28-19)29-16(22(30)33-20(18)29)11-12-7-3-5-9-14(12)25/h3-11,17H,2H2,1H3,(H2,27,28)/b16-11+.
What are the key properties of ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate has a molecular weight of 465.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is sourced from PubChem (CID 17273853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).