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

C24H17Br2N3O5 — CID 124541835

IUPACethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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\c3cccc(Br)c3)n2-c2oc(N)nc2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C24H17Br2N3O5/c1-2-32-23(31)18-17(13-6-4-8-15(26)11-13)19-21(34-24(27)28-19)29-16(22(30)33-20(18)29)10-12-5-3-7-14(25)9-12/h3-11,17H,2H2,1H3,(H2,27,28)/b16-10+/t17-/m1/s1
InChIKeyCDIGOEMDZSJTGA-BRVCPTFNSA-N
MW587.22 g/mol
LogP3.21
Rot. Bonds4

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

ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (PubChem CID 124541835) has the molecular formula C24H17Br2N3O5 and a molecular weight of 587.22 g/mol. Its IUPAC name is ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
PubChem CID124541835
Molecular FormulaC24H17Br2N3O5
Molecular Weight587.22 g/mol
Exact Mass584.95
IUPAC Nameethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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\c3cccc(Br)c3)n2-c2oc(N)nc2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C24H17Br2N3O5/c1-2-32-23(31)18-17(13-6-4-8-15(26)11-13)19-21(34-24(27)28-19)29-16(22(30)33-20(18)29)10-12-5-3-7-14(25)9-12/h3-11,17H,2H2,1H3,(H2,27,28)/b16-10+/t17-/m1/s1
InChIKeyCDIGOEMDZSJTGA-BRVCPTFNSA-N
XLogP3.21
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (CID 124541835) is ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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\c3cccc(Br)c3)n2-c2oc(N)nc2[C@@H]1c1cccc(Br)c1.
What is the InChIKey of ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 CDIGOEMDZSJTGA-BRVCPTFNSA-N. The full InChI is InChI=1S/C24H17Br2N3O5/c1-2-32-23(31)18-17(13-6-4-8-15(26)11-13)19-21(34-24(27)28-19)29-16(22(30)33-20(18)29)10-12-5-3-7-14(25)9-12/h3-11,17H,2H2,1H3,(H2,27,28)/b16-10+/t17-/m1/s1.
What are the key properties of ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 587.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,12E)-4-amino-7-(3-bromophenyl)-12-[(3-bromophenyl)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 124541835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).