11-ethoxycarbonyl-6-[(4-fluorophenyl)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

C28H22FN2O7+ — CID 90805066

IUPAC11-ethoxycarbonyl-6-[(4-fluorophenyl)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(Cc3ccc(F)cc3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C28H21FN2O7/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/h3-11,13-14,24H,2,12,15H2,1H3/p+1
InChIKeyAHXNJJDVZCVIOD-UHFFFAOYSA-O
MW517.49 g/mol
LogP3.06
Rot. Bonds8

About 11-ethoxycarbonyl-6-[(4-fluorophenyl)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-fluorophenyl)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 90805066) has the molecular formula C28H22FN2O7+ and a molecular weight of 517.49 g/mol. Its IUPAC name is 11-ethoxycarbonyl-6-[(4-fluorophenyl)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-fluorophenyl)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 CID90805066
Molecular FormulaC28H22FN2O7+
Molecular Weight517.49 g/mol
Exact Mass517.14
IUPAC Name11-ethoxycarbonyl-6-[(4-fluorophenyl)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(Cc3ccc(F)cc3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C28H21FN2O7/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/h3-11,13-14,24H,2,12,15H2,1H3/p+1
InChIKeyAHXNJJDVZCVIOD-UHFFFAOYSA-O
XLogP3.06
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.06
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 11-ethoxycarbonyl-6-[(4-fluorophenyl)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 with MolForge

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Related Compounds

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CID 90877580
CID 90877580
CID 90959756
CID 90959756
CID 90966097
CID 90966097
CID 90987169
CID 90987169
CID 91014387
CID 91014387
CID 91136891
CID 91136891
CID 91149445
CID 91149445
CID 91209156
CID 91209156

Frequently Asked Questions

What is the IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorophenyl)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-fluorophenyl)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 90805066) is 11-ethoxycarbonyl-6-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(Cc3ccc(F)cc3)C3OC(C(=O)O)=C[N+](=C23)C1=O.
What is the InChIKey of 11-ethoxycarbonyl-6-[(4-fluorophenyl)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 AHXNJJDVZCVIOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21FN2O7/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/h3-11,13-14,24H,2,12,15H2,1H3/p+1.
What are the key properties of 11-ethoxycarbonyl-6-[(4-fluorophenyl)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-fluorophenyl)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 517.49 g/mol, XLogP of 3.06, 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-fluorophenyl)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 90805066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).