[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone

C28H30FN5O5 — CID 154679471

About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 154679471) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 154679471
• Molecular Formula: C28H30FN5O5
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.22
• IUPAC Name: [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone
• SMILES: COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCN(C6COC6)CC5)cc4)no3)c2cc1F
• InChI: InChI=1S/C28H30FN5O5/c1-36-11-12-38-25-15-24-21(13-22(25)29)27(31-30-24)26-14-23(32-39-26)18-3-5-19(6-4-18)28(35)34-8-2-7-33(9-10-34)20-16-37-17-20/h3-6,13-15,20H,2,7-12,16-17H2,1H3,(H,30,31)
• InChIKey: PJDBNGMUTKPAGJ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 105.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone (CID 154679471) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCN(C6COC6)CC5)cc4)no3)c2cc1F.

What is the InChIKey of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone?

The InChIKey is PJDBNGMUTKPAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-36-11-12-38-25-15-24-21(13-22(25)29)27(31-30-24)26-14-23(32-39-26)18-3-5-19(6-4-18)28(35)34-8-2-7-33(9-10-34)20-16-37-17-20/h3-6,13-15,20H,2,7-12,16-17H2,1H3,(H,30,31).

What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone?

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 535.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 154679471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).