ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C25H24FN3O8 — CID 59158365

IUPACethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)C(=O)NC[C@@H]1Cn2c(=O)c(C(=O)OCC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C25H24FN3O8/c1-3-35-24(33)17-20(30)18-19-21(14(10-27-18)9-13-5-7-15(26)8-6-13)37-16(12-29(19)23(17)32)11-28-22(31)25(34)36-4-2/h5-8,10,16,30H,3-4,9,11-12H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyXDXNIFTWVCKREU-MRXNPFEDSA-N
MW513.48 g/mol
LogP1.45
Rot. Bonds7

About ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158365) has the molecular formula C25H24FN3O8 and a molecular weight of 513.48 g/mol. Its IUPAC name is ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158365
Molecular FormulaC25H24FN3O8
Molecular Weight513.48 g/mol
Exact Mass513.15
IUPAC Nameethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)C(=O)NC[C@@H]1Cn2c(=O)c(C(=O)OCC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C25H24FN3O8/c1-3-35-24(33)17-20(30)18-19-21(14(10-27-18)9-13-5-7-15(26)8-6-13)37-16(12-29(19)23(17)32)11-28-22(31)25(34)36-4-2/h5-8,10,16,30H,3-4,9,11-12H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyXDXNIFTWVCKREU-MRXNPFEDSA-N
XLogP1.45
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158365) is ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)C(=O)NC[C@@H]1Cn2c(=O)c(C(=O)OCC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is XDXNIFTWVCKREU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24FN3O8/c1-3-35-24(33)17-20(30)18-19-21(14(10-27-18)9-13-5-7-15(26)8-6-13)37-16(12-29(19)23(17)32)11-28-22(31)25(34)36-4-2/h5-8,10,16,30H,3-4,9,11-12H2,1-2H3,(H,28,31)/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 513.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(2-ethoxy-2-oxoacetyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 59158365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).