11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid

C28H24FN2O7+ — CID 90873984

IUPAC11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CC(F)=CC3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C28H23FN2O7/c1-2-36-28(35)21-25(37-15-17-6-4-3-5-7-17)22-23-24(38-20(27(33)34)14-31(23)26(21)32)18(13-30-22)12-16-8-10-19(29)11-9-16/h3-8,10-11,13-14,16,24H,2,9,12,15H2,1H3/p+1
InChIKeyBKEYBVVDJHGXDI-UHFFFAOYSA-O
MW519.51 g/mol
LogP3.50
Rot. Bonds8

About 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid

11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid (PubChem CID 90873984) has the molecular formula C28H24FN2O7+ and a molecular weight of 519.51 g/mol. Its IUPAC name is 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
PubChem CID90873984
Molecular FormulaC28H24FN2O7+
Molecular Weight519.51 g/mol
Exact Mass519.16
IUPAC Name11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CC(F)=CC3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C28H23FN2O7/c1-2-36-28(35)21-25(37-15-17-6-4-3-5-7-17)22-23-24(38-20(27(33)34)14-31(23)26(21)32)18(13-30-22)12-16-8-10-19(29)11-9-16/h3-8,10-11,13-14,16,24H,2,9,12,15H2,1H3/p+1
InChIKeyBKEYBVVDJHGXDI-UHFFFAOYSA-O
XLogP3.50
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid (CID 90873984) is 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid.
What is the SMILES notation for 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The canonical SMILES for 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid is CCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(CC3C=CC(F)=CC3)C3OC(C(=O)O)=C[N+](=C23)C1=O.
What is the InChIKey of 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The InChIKey is BKEYBVVDJHGXDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23FN2O7/c1-2-36-28(35)21-25(37-15-17-6-4-3-5-7-17)22-23-24(38-20(27(33)34)14-31(23)26(21)32)18(13-30-22)12-16-8-10-19(29)11-9-16/h3-8,10-11,13-14,16,24H,2,9,12,15H2,1H3/p+1.
What are the key properties of 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid has a molecular weight of 519.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid is sourced from PubChem (CID 90873984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).