11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid

C28H21FN2O7 — CID 59158243

About 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid

11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid (PubChem CID 59158243) has the molecular formula C28H21FN2O7 and a molecular weight of 516.48 g/mol. Its IUPAC name is 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid.

Molecular Properties

• Compound Name: 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
• PubChem CID: 59158243
• Molecular Formula: C28H21FN2O7
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.13
• IUPAC Name: 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
• SMILES: CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3
• InChI: 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/h3-11,13-14H,2,12,15H2,1H3,(H,33,34)
• InChIKey: TYYZZYBBUZISAX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 116.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid?

The IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid (CID 59158243) is 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),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-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid?

The canonical SMILES for 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.

What is the InChIKey of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid?

The InChIKey is TYYZZYBBUZISAX-UHFFFAOYSA-N. 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/h3-11,13-14H,2,12,15H2,1H3,(H,33,34).

What are the key properties of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid?

11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid has a molecular weight of 516.48 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid is sourced from PubChem (CID 59158243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).