3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C25H21FN8O3 — CID 89415104

About 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 89415104) has the molecular formula C25H21FN8O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 89415104
• Molecular Formula: C25H21FN8O3
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.17
• IUPAC Name: 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: Cn1nnnc1/C(=N\OCc1cccc(NC(=O)C2CC(c3ccccc3F)=NO2)n1)c1ccccc1
• InChI: InChI=1S/C25H21FN8O3/c1-34-24(29-32-33-34)23(16-8-3-2-4-9-16)31-36-15-17-10-7-13-22(27-17)28-25(35)21-14-20(30-37-21)18-11-5-6-12-19(18)26/h2-13,21H,14-15H2,1H3,(H,27,28,35)/b31-23-
• InChIKey: CBJNTGUYWWZHCI-SXBRIOAWSA-N
• XLogP: 2.85
• TPSA: 128.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 89415104) is 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cn1nnnc1/C(=N\OCc1cccc(NC(=O)C2CC(c3ccccc3F)=NO2)n1)c1ccccc1.

What is the InChIKey of 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is CBJNTGUYWWZHCI-SXBRIOAWSA-N. The full InChI is InChI=1S/C25H21FN8O3/c1-34-24(29-32-33-34)23(16-8-3-2-4-9-16)31-36-15-17-10-7-13-22(27-17)28-25(35)21-14-20(30-37-21)18-11-5-6-12-19(18)26/h2-13,21H,14-15H2,1H3,(H,27,28,35)/b31-23-.

What are the key properties of 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 500.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 89415104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).