3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H32FNO9 — CID 171671518

IUPAC3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC#CCOc1ccc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H24FNO2.C6H8O7/c1-2-13-27-20-11-7-17(8-12-20)16-25-18-9-10-19(25)15-23(26,14-18)21-5-3-4-6-22(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3-8,11-12,18-19,26H,9-10,13-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJBVMPLFKHIERFU-UHFFFAOYSA-N
MW557.57 g/mol
LogP2.60
Rot. Bonds10

About 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671518) has the molecular formula C29H32FNO9 and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671518
Molecular FormulaC29H32FNO9
Molecular Weight557.57 g/mol
Exact Mass557.21
IUPAC Name3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC#CCOc1ccc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H24FNO2.C6H8O7/c1-2-13-27-20-11-7-17(8-12-20)16-25-18-9-10-19(25)15-23(26,14-18)21-5-3-4-6-22(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3-8,11-12,18-19,26H,9-10,13-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJBVMPLFKHIERFU-UHFFFAOYSA-N
XLogP2.60
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671518) is 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)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-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is C#CCOc1ccc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JBVMPLFKHIERFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2.C6H8O7/c1-2-13-27-20-11-7-17(8-12-20)16-25-18-9-10-19(25)15-23(26,14-18)21-5-3-4-6-22(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3-8,11-12,18-19,26H,9-10,13-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 557.57 g/mol, XLogP of 2.60, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).