11-(ethoxymethyl)-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

C28H23FN2O6 — CID 143931834

About 11-(ethoxymethyl)-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-(ethoxymethyl)-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 143931834) has the molecular formula C28H23FN2O6 and a molecular weight of 502.50 g/mol. Its IUPAC name is 11-(ethoxymethyl)-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-(ethoxymethyl)-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: 143931834
• Molecular Formula: C28H23FN2O6
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.15
• IUPAC Name: 11-(ethoxymethyl)-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: CCOCc1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3
• InChI: InChI=1S/C28H23FN2O6/c1-2-35-16-21-26(36-15-18-6-4-3-5-7-18)23-24-25(37-22(28(33)34)14-31(24)27(21)32)19(13-30-23)12-17-8-10-20(29)11-9-17/h3-11,13-14H,2,12,15-16H2,1H3,(H,33,34)
• InChIKey: PSWYZYKOXAVEMU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-(ethoxymethyl)-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-(ethoxymethyl)-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 143931834) is 11-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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 CCOCc1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.

What is the InChIKey of 11-(ethoxymethyl)-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 PSWYZYKOXAVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O6/c1-2-35-16-21-26(36-15-18-6-4-3-5-7-18)23-24-25(37-22(28(33)34)14-31(24)27(21)32)19(13-30-23)12-17-8-10-20(29)11-9-17/h3-11,13-14H,2,12,15-16H2,1H3,(H,33,34).

What are the key properties of 11-(ethoxymethyl)-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-(ethoxymethyl)-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 502.50 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(ethoxymethyl)-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 143931834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).