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

C23H21FN3O6+ — CID 90966097

IUPACethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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(C(=O)N(C)C)=C[N+](=C23)C1=O
InChIInChI=1S/C23H20FN3O6/c1-4-32-23(31)16-19(28)17-18-20(13(10-25-17)9-12-5-7-14(24)8-6-12)33-15(21(29)26(2)3)11-27(18)22(16)30/h5-8,10-11,20H,4,9H2,1-3H3/p+1
InChIKeyONZPIYUZILDRJY-UHFFFAOYSA-O
MW454.43 g/mol
LogP1.40
Rot. Bonds5

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

ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 90966097) has the molecular formula C23H21FN3O6+ and a molecular weight of 454.43 g/mol. Its IUPAC name is ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
PubChem CID90966097
Molecular FormulaC23H21FN3O6+
Molecular Weight454.43 g/mol
Exact Mass454.14
IUPAC Nameethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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(C(=O)N(C)C)=C[N+](=C23)C1=O
InChIInChI=1S/C23H20FN3O6/c1-4-32-23(31)16-19(28)17-18-20(13(10-25-17)9-12-5-7-14(24)8-6-12)33-15(21(29)26(2)3)11-27(18)22(16)30/h5-8,10-11,20H,4,9H2,1-3H3/p+1
InChIKeyONZPIYUZILDRJY-UHFFFAOYSA-O
XLogP1.40
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 51.40
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 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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

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 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (CID 90966097) is ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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(C(=O)N(C)C)=C[N+](=C23)C1=O.
What is the InChIKey of ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 ONZPIYUZILDRJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20FN3O6/c1-4-32-23(31)16-19(28)17-18-20(13(10-25-17)9-12-5-7-14(24)8-6-12)33-15(21(29)26(2)3)11-27(18)22(16)30/h5-8,10-11,20H,4,9H2,1-3H3/p+1.
What are the key properties of ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 454.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 90966097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).