ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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

C25H23FN3O6+ — CID 91014387

IUPACethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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(C4=NC(C)(C)CO4)=C[N+](=C23)C1=O
InChIInChI=1S/C25H22FN3O6/c1-4-33-24(32)17-20(30)18-19-21(14(10-27-18)9-13-5-7-15(26)8-6-13)35-16(11-29(19)23(17)31)22-28-25(2,3)12-34-22/h5-8,10-11,21H,4,9,12H2,1-3H3/p+1
InChIKeyOIOAXVSSGOMSRP-UHFFFAOYSA-O
MW480.47 g/mol
LogP2.52
Rot. Bonds5

About ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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 91014387) has the molecular formula C25H23FN3O6+ and a molecular weight of 480.47 g/mol. Its IUPAC name is ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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 CID91014387
Molecular FormulaC25H23FN3O6+
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Nameethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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(C4=NC(C)(C)CO4)=C[N+](=C23)C1=O
InChIInChI=1S/C25H22FN3O6/c1-4-33-24(32)17-20(30)18-19-21(14(10-27-18)9-13-5-7-15(26)8-6-13)35-16(11-29(19)23(17)31)22-28-25(2,3)12-34-22/h5-8,10-11,21H,4,9,12H2,1-3H3/p+1
InChIKeyOIOAXVSSGOMSRP-UHFFFAOYSA-O
XLogP2.52
TPSA109.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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 91014387) is ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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(C4=NC(C)(C)CO4)=C[N+](=C23)C1=O.
What is the InChIKey of ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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 OIOAXVSSGOMSRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22FN3O6/c1-4-33-24(32)17-20(30)18-19-21(14(10-27-18)9-13-5-7-15(26)8-6-13)35-16(11-29(19)23(17)31)22-28-25(2,3)12-34-22/h5-8,10-11,21H,4,9,12H2,1-3H3/p+1.
What are the key properties of ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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 480.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-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 91014387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).