deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane

C51H55F3N8O11 — CID 164959850

About deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane

deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane (PubChem CID 164959850) has the molecular formula C51H55F3N8O11 and a molecular weight of 1014.05 g/mol. Its IUPAC name is deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane
• PubChem CID: 164959850
• Molecular Formula: C51H55F3N8O11
• Molecular Weight: 1014.05 g/mol
• Exact Mass: 1013.40
• IUPAC Name: deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane
• SMILES: C1CNCCOC1.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCOCC5)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.[2H]CF
• InChI: InChI=1S/C25H25FN4O5.C20H16FN3O5.C5H11NO.CH3F/c1-32-11-12-34-22-15-21-18(13-19(22)26)24(28-27-21)23-14-20(29-35-23)16-3-5-17(6-4-16)25(31)30-7-2-9-33-10-8-30;1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;1-2-6-3-5-7-4-1;1-2/h3-6,13-15H,2,7-12H2,1H3,(H,27,28);2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);6H,1-5H2;1H3/i;;;1D
• InChIKey: BROHDIFHQPLLPQ-PBJKEDEQSA-N
• XLogP: 8.24
• TPSA: 234.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.05
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane?

The IUPAC name of deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane (CID 164959850) is deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane.

What is the SMILES notation for deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane?

The canonical SMILES for deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane is C1CNCCOC1.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCOCC5)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane?

The InChIKey is BROHDIFHQPLLPQ-PBJKEDEQSA-N. The full InChI is InChI=1S/C25H25FN4O5.C20H16FN3O5.C5H11NO.CH3F/c1-32-11-12-34-22-15-21-18(13-19(22)26)24(28-27-21)23-14-20(29-35-23)16-3-5-17(6-4-16)25(31)30-7-2-9-33-10-8-30;1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;1-2-6-3-5-7-4-1;1-2/h3-6,13-15H,2,7-12H2,1H3,(H,27,28);2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);6H,1-5H2;1H3/i;;;1D.

What are the key properties of deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane?

deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane has a molecular weight of 1014.05 g/mol, XLogP of 8.24, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane is sourced from PubChem (CID 164959850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).