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

C29H26FN2O6+ — CID 90862135

IUPACethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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(OCc2ccccc2)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O
InChIInChI=1S/C29H26FN2O6/c1-3-36-29(34)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17-35-2)15-32(25)28(23)33)20(14-31-24)13-18-9-11-21(30)12-10-18/h4-12,14-15,26H,3,13,16-17H2,1-2H3/q+1
InChIKeyCFMRBAGILLYTET-UHFFFAOYSA-N
MW517.53 g/mol
LogP3.62
Rot. Bonds9

About ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (PubChem CID 90862135) has the molecular formula C29H26FN2O6+ and a molecular weight of 517.53 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
PubChem CID90862135
Molecular FormulaC29H26FN2O6+
Molecular Weight517.53 g/mol
Exact Mass517.18
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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(OCc2ccccc2)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O
InChIInChI=1S/C29H26FN2O6/c1-3-36-29(34)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17-35-2)15-32(25)28(23)33)20(14-31-24)13-18-9-11-21(30)12-10-18/h4-12,14-15,26H,3,13,16-17H2,1-2H3/q+1
InChIKeyCFMRBAGILLYTET-UHFFFAOYSA-N
XLogP3.62
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
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]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (CID 90862135) is ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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(OCc2ccccc2)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The InChIKey is CFMRBAGILLYTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN2O6/c1-3-36-29(34)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17-35-2)15-32(25)28(23)33)20(14-31-24)13-18-9-11-21(30)12-10-18/h4-12,14-15,26H,3,13,16-17H2,1-2H3/q+1.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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 517.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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 90862135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).