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

C23H22FN2O5+ — CID 90755660

IUPACethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-10-methyl-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(C)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O
InChIInChI=1S/C23H22FN2O5/c1-4-30-23(28)18-13(2)19-20-21(31-17(12-29-3)11-26(20)22(18)27)15(10-25-19)9-14-5-7-16(24)8-6-14/h5-8,10-11,21H,4,9,12H2,1-3H3/q+1
InChIKeyRLZHTCLDIIEQIM-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.47
Rot. Bonds6

About ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-10-methyl-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]-3-(methoxymethyl)-10-methyl-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 90755660) has the molecular formula C23H22FN2O5+ and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-10-methyl-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]-3-(methoxymethyl)-10-methyl-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
PubChem CID90755660
Molecular FormulaC23H22FN2O5+
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-10-methyl-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(C)C2=NC=C(Cc3ccc(F)cc3)C3OC(COC)=C[N+](=C23)C1=O
InChIInChI=1S/C23H22FN2O5/c1-4-30-23(28)18-13(2)19-20-21(31-17(12-29-3)11-26(20)22(18)27)15(10-25-19)9-14-5-7-16(24)8-6-14/h5-8,10-11,21H,4,9,12H2,1-3H3/q+1
InChIKeyRLZHTCLDIIEQIM-UHFFFAOYSA-N
XLogP2.47
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-10-methyl-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]-3-(methoxymethyl)-10-methyl-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]-3-(methoxymethyl)-10-methyl-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (CID 90755660) is ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-10-methyl-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]-3-(methoxymethyl)-10-methyl-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]-3-(methoxymethyl)-10-methyl-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(C)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)-10-methyl-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 RLZHTCLDIIEQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN2O5/c1-4-30-23(28)18-13(2)19-20-21(31-17(12-29-3)11-26(20)22(18)27)15(10-25-19)9-14-5-7-16(24)8-6-14/h5-8,10-11,21H,4,9,12H2,1-3H3/q+1.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-10-methyl-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]-3-(methoxymethyl)-10-methyl-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 425.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-10-methyl-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 90755660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).