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

C28H23FN2O7 — CID 91540925

About 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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-hydroxy-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 91540925) has the molecular formula C28H23FN2O7 and a molecular weight of 518.50 g/mol. Its IUPAC name is 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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-hydroxy-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: 91540925
• Molecular Formula: C28H23FN2O7
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.15
• IUPAC Name: 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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)C1=C(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2N(C=C(C(=O)O)O3)C1O
• InChI: 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/h3-11,13-14,26,32H,2,12,15H2,1H3,(H,33,34)
• InChIKey: ZIAXLJCQCOTJSA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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-hydroxy-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid (CID 91540925) is 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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-hydroxy-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-hydroxy-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)C1=C(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2N(C=C(C(=O)O)O3)C1O.

What is the InChIKey of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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 ZIAXLJCQCOTJSA-UHFFFAOYSA-N. 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/h3-11,13-14,26,32H,2,12,15H2,1H3,(H,33,34).

What are the key properties of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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-hydroxy-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 518.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-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 91540925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).