acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C21H27FN4O3 — CID 145084126

About acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 145084126) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• PubChem CID: 145084126
• Molecular Formula: C21H27FN4O3
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.21
• IUPAC Name: acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• SMILES: CC(C)c1ccc(F)cn1.CC=O.CN1c2nc(C(=O)O)ccc2N2CCC1C2
• InChI: InChI=1S/C11H13N3O2.C8H10FN.C2H4O/c1-13-7-4-5-14(6-7)9-3-2-8(11(15)16)12-10(9)13;1-6(2)8-4-3-7(9)5-10-8;1-2-3/h2-3,7H,4-6H2,1H3,(H,15,16);3-6H,1-2H3;2H,1H3
• InChIKey: KHNXMFPCWPNEQA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The IUPAC name of acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 145084126) is acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

What is the SMILES notation for acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The canonical SMILES for acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is CC(C)c1ccc(F)cn1.CC=O.CN1c2nc(C(=O)O)ccc2N2CCC1C2.

What is the InChIKey of acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The InChIKey is KHNXMFPCWPNEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2.C8H10FN.C2H4O/c1-13-7-4-5-14(6-7)9-3-2-8(11(15)16)12-10(9)13;1-6(2)8-4-3-7(9)5-10-8;1-2-3/h2-3,7H,4-6H2,1H3,(H,15,16);3-6H,1-2H3;2H,1H3.

What are the key properties of acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 145084126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).