ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C20H18FN2O5+ — CID 143931914

IUPACethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2[NH+](CCO3)C1=O
InChIInChI=1S/C20H17FN2O5/c1-2-27-20(26)14-17(24)15-16-18(28-8-7-23(16)19(14)25)12(10-22-15)9-11-3-5-13(21)6-4-11/h3-6,10,24H,2,7-9H2,1H3/p+1
InChIKeyDSWUOPVFYDLWQA-UHFFFAOYSA-O
MW385.37 g/mol
LogP1.09
Rot. Bonds4

About ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 143931914) has the molecular formula C20H18FN2O5+ and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID143931914
Molecular FormulaC20H18FN2O5+
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2[NH+](CCO3)C1=O
InChIInChI=1S/C20H17FN2O5/c1-2-27-20(26)14-17(24)15-16-18(28-8-7-23(16)19(14)25)12(10-22-15)9-11-3-5-13(21)6-4-11/h3-6,10,24H,2,7-9H2,1H3/p+1
InChIKeyDSWUOPVFYDLWQA-UHFFFAOYSA-O
XLogP1.09
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Related Compounds

methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
CID 59158520
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
CID 91540925
ethyl (3R)-3-[(2-ethoxycarbonylimidazol-1-yl)methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 59158249
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
ethyl 6-amino-5-[(4-fluorophenyl)methyl]-2-methylpyridine-3-carboxylate
CID 102172176
ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate
CID 59158343
ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
CID 147606579
10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
CID 66659066
2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
CID 42637769
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 10-butoxy-3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 66661154

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 143931914) is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2[NH+](CCO3)C1=O.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is DSWUOPVFYDLWQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17FN2O5/c1-2-27-20(26)14-17(24)15-16-18(28-8-7-23(16)19(14)25)12(10-22-15)9-11-3-5-13(21)6-4-11/h3-6,10,24H,2,7-9H2,1H3/p+1.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 143931914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).