1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone

C29H37FN4O5 — CID 132769283

About 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 132769283) has the molecular formula C29H37FN4O5 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 132769283
• Molecular Formula: C29H37FN4O5
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
• SMILES: COc1cc(CN2CCN(C(C)=O)CC(O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cc(C)cn1
• InChI: InChI=1S/C29H37FN4O5/c1-22-16-31-34(17-22)11-4-14-38-27-10-5-24(15-28(27)37-3)18-32-12-13-33(23(2)35)20-29(36,19-32)21-39-26-8-6-25(30)7-9-26/h5-10,15-17,36H,4,11-14,18-21H2,1-3H3
• InChIKey: SHJVZELZRCIWST-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.28
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 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 132769283) is 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone is COc1cc(CN2CCN(C(C)=O)CC(O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cc(C)cn1.

What is the InChIKey of 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is SHJVZELZRCIWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O5/c1-22-16-31-34(17-22)11-4-14-38-27-10-5-24(15-28(27)37-3)18-32-12-13-33(23(2)35)20-29(36,19-32)21-39-26-8-6-25(30)7-9-26/h5-10,15-17,36H,4,11-14,18-21H2,1-3H3.

What are the key properties of 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 540.64 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132769283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).