ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

C22H20FN2O6+ — CID 90731253

IUPACethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
SMILESCCOC(=O)C1=C(O)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O
InChIInChI=1S/C22H19FN2O6/c1-3-30-22(28)16-19(26)17-18-20(31-15(11-29-2)10-25(18)21(16)27)13(9-24-17)8-12-4-6-14(23)7-5-12/h4-7,9-10,20H,3,8,11H2,1-2H3/p+1
InChIKeySORXDZNBGVOAII-UHFFFAOYSA-O
MW427.41 g/mol
LogP1.96
Rot. Bonds6

About ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (PubChem CID 90731253) has the molecular formula C22H20FN2O6+ and a molecular weight of 427.41 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
PubChem CID90731253
Molecular FormulaC22H20FN2O6+
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
SMILESCCOC(=O)C1=C(O)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O
InChIInChI=1S/C22H19FN2O6/c1-3-30-22(28)16-19(26)17-18-20(31-15(11-29-2)10-25(18)21(16)27)13(9-24-17)8-12-4-6-14(23)7-5-12/h4-7,9-10,20H,3,8,11H2,1-2H3/p+1
InChIKeySORXDZNBGVOAII-UHFFFAOYSA-O
XLogP1.96
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (CID 90731253) is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is CCOC(=O)C1=C(O)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The InChIKey is SORXDZNBGVOAII-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19FN2O6/c1-3-30-22(28)16-19(26)17-18-20(31-15(11-29-2)10-25(18)21(16)27)13(9-24-17)8-12-4-6-14(23)7-5-12/h4-7,9-10,20H,3,8,11H2,1-2H3/p+1.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is sourced from PubChem (CID 90731253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).