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

C24H19N3O5 — CID 29093757

IUPACethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-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\c3ccccc3)n2-c2oc(N)nc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H19N3O5/c1-2-30-23(29)18-17(15-11-7-4-8-12-15)19-21(32-24(25)26-19)27-16(22(28)31-20(18)27)13-14-9-5-3-6-10-14/h3-13,17H,2H2,1H3,(H2,25,26)/b16-13+/t17-/m1/s1
InChIKeyVLAHQJAUMCMHFF-HJUDDPQBSA-N
MW429.43 g/mol
LogP1.69
Rot. Bonds4

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

ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (PubChem CID 29093757) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-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-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
PubChem CID29093757
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Nameethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-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\c3ccccc3)n2-c2oc(N)nc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H19N3O5/c1-2-30-23(29)18-17(15-11-7-4-8-12-15)19-21(32-24(25)26-19)27-16(22(28)31-20(18)27)13-14-9-5-3-6-10-14/h3-13,17H,2H2,1H3,(H2,25,26)/b16-13+/t17-/m1/s1
InChIKeyVLAHQJAUMCMHFF-HJUDDPQBSA-N
XLogP1.69
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-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-12-benzylidene-11-oxo-7-phenyl-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-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate (CID 29093757) is ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-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-12-benzylidene-11-oxo-7-phenyl-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-12-benzylidene-11-oxo-7-phenyl-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\c3ccccc3)n2-c2oc(N)nc2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
The InChIKey is VLAHQJAUMCMHFF-HJUDDPQBSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-2-30-23(29)18-17(15-11-7-4-8-12-15)19-21(32-24(25)26-19)27-16(22(28)31-20(18)27)13-14-9-5-3-6-10-14/h3-13,17H,2H2,1H3,(H2,25,26)/b16-13+/t17-/m1/s1.
What are the key properties of ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate?
ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 1.69, 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-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate is sourced from PubChem (CID 29093757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).