4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid

C28H34FN5O7 — CID 68675625

About 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid

4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid (PubChem CID 68675625) has the molecular formula C28H34FN5O7 and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid.

Molecular Properties

• Compound Name: 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid
• PubChem CID: 68675625
• Molecular Formula: C28H34FN5O7
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.24
• IUPAC Name: 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid
• SMILES: CCn1c(-c2cccnc2)nn(CC(O)CN2C3CCC2CC(OCc2ccccc2F)C3)c1=O.O=C(O)C(=O)O
• InChI: InChI=1S/C26H32FN5O3.C2H2O4/c1-2-30-25(18-7-5-11-28-14-18)29-32(26(30)34)16-22(33)15-31-20-9-10-21(31)13-23(12-20)35-17-19-6-3-4-8-24(19)27;3-1(4)2(5)6/h3-8,11,14,20-23,33H,2,9-10,12-13,15-17H2,1H3;(H,3,4)(H,5,6)
• InChIKey: OSMBOOLFZLIMCC-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 160.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid?

The IUPAC name of 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid (CID 68675625) is 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid.

What is the SMILES notation for 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid?

The canonical SMILES for 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid is CCn1c(-c2cccnc2)nn(CC(O)CN2C3CCC2CC(OCc2ccccc2F)C3)c1=O.O=C(O)C(=O)O.

What is the InChIKey of 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid?

The InChIKey is OSMBOOLFZLIMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3.C2H2O4/c1-2-30-25(18-7-5-11-28-14-18)29-32(26(30)34)16-22(33)15-31-20-9-10-21(31)13-23(12-20)35-17-19-6-3-4-8-24(19)27;3-1(4)2(5)6/h3-8,11,14,20-23,33H,2,9-10,12-13,15-17H2,1H3;(H,3,4)(H,5,6).

What are the key properties of 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid?

4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid has a molecular weight of 571.61 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid is sourced from PubChem (CID 68675625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).