1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C31H32FN3O4 — CID 18973226

About 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 18973226) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• PubChem CID: 18973226
• Molecular Formula: C31H32FN3O4
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.24
• IUPAC Name: 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCC(c2nn(C(=O)c3ccccc3)c3cc(F)ccc23)CC1
• InChI: InChI=1S/C31H32FN3O4/c1-21(36)24-9-12-28(29(19-24)38-2)39-18-6-15-34-16-13-22(14-17-34)30-26-11-10-25(32)20-27(26)35(33-30)31(37)23-7-4-3-5-8-23/h3-5,7-12,19-20,22H,6,13-18H2,1-2H3
• InChIKey: IBGVDHVBSYEHKM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 18973226) is 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(c2nn(C(=O)c3ccccc3)c3cc(F)ccc23)CC1.

What is the InChIKey of 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The InChIKey is IBGVDHVBSYEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-21(36)24-9-12-28(29(19-24)38-2)39-18-6-15-34-16-13-22(14-17-34)30-26-11-10-25(32)20-27(26)35(33-30)31(37)23-7-4-3-5-8-23/h3-5,7-12,19-20,22H,6,13-18H2,1-2H3.

What are the key properties of 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 529.61 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 18973226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).