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

C25H23FN2O7 — CID 66659066

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

10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid (PubChem CID 66659066) has the molecular formula C25H23FN2O7 and a molecular weight of 482.46 g/mol. Its IUPAC name is 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-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: 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
• PubChem CID: 66659066
• Molecular Formula: C25H23FN2O7
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.15
• IUPAC Name: 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
• SMILES: CCCCOc1c(C(=O)OCC)c(=O)n2c3c(c(Cc4ccc(F)cc4)cnc13)OC(C(=O)O)=C2
• InChI: InChI=1S/C25H23FN2O7/c1-3-5-10-34-22-18(25(32)33-4-2)23(29)28-13-17(24(30)31)35-21-15(12-27-19(22)20(21)28)11-14-6-8-16(26)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,30,31)
• InChIKey: AKYZOMCAFHGBLJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 116.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-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 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid (CID 66659066) is 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-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 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-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 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid is CCCCOc1c(C(=O)OCC)c(=O)n2c3c(c(Cc4ccc(F)cc4)cnc13)OC(C(=O)O)=C2.

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

The InChIKey is AKYZOMCAFHGBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O7/c1-3-5-10-34-22-18(25(32)33-4-2)23(29)28-13-17(24(30)31)35-21-15(12-27-19(22)20(21)28)11-14-6-8-16(26)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,30,31).

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

10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-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 482.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-butoxy-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-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 66659066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).