ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate

C21H19FN2O4 — CID 59158408

IUPACethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCC3
InChIInChI=1S/C21H19FN2O4/c1-2-28-21(27)16-19(25)17-18-15(4-3-9-24(18)20(16)26)13(11-23-17)10-12-5-7-14(22)8-6-12/h5-8,11,25H,2-4,9-10H2,1H3
InChIKeyMEPMYJAJUAHXJG-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.95
Rot. Bonds4

About ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate

ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate (PubChem CID 59158408) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate
PubChem CID59158408
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Nameethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCC3
InChIInChI=1S/C21H19FN2O4/c1-2-28-21(27)16-19(25)17-18-15(4-3-9-24(18)20(16)26)13(11-23-17)10-12-5-7-14(22)8-6-12/h5-8,11,25H,2-4,9-10H2,1H3
InChIKeyMEPMYJAJUAHXJG-UHFFFAOYSA-N
XLogP2.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate?
The IUPAC name of ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate (CID 59158408) is ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate?
The canonical SMILES for ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCC3.
What is the InChIKey of ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate?
The InChIKey is MEPMYJAJUAHXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-2-28-21(27)16-19(25)17-18-15(4-3-9-24(18)20(16)26)13(11-23-17)10-12-5-7-14(22)8-6-12/h5-8,11,25H,2-4,9-10H2,1H3.
What are the key properties of ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate?
ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate is sourced from PubChem (CID 59158408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).