3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H36FNO10 — CID 171671575

About 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671575) has the molecular formula C30H36FNO10 and a molecular weight of 589.61 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671575
• Molecular Formula: C30H36FNO10
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.23
• IUPAC Name: 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C=CCOc1c(CN2C3CCC2CC(O)(c2ccccc2F)C3)cccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H28FNO3.C6H8O7/c1-3-13-29-23-17(7-6-10-22(23)28-2)16-26-18-11-12-19(26)15-24(27,14-18)20-8-4-5-9-21(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,18-19,27H,1,11-16H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: RQCRTQBMYHIWQZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 174.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671575) is 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is C=CCOc1c(CN2C3CCC2CC(O)(c2ccccc2F)C3)cccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is RQCRTQBMYHIWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3.C6H8O7/c1-3-13-29-23-17(7-6-10-22(23)28-2)16-26-18-11-12-19(26)15-24(27,14-18)20-8-4-5-9-21(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,18-19,27H,1,11-16H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 589.61 g/mol, XLogP of 3.17, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).