7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane

C27H28FN3O4 — CID 123238478

About 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane

7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane (PubChem CID 123238478) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane.

Molecular Properties

• Compound Name: 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane
• PubChem CID: 123238478
• Molecular Formula: C27H28FN3O4
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.21
• IUPAC Name: 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane
• SMILES: COc1cc2c(Oc3ccc4[nH]ccc4c3F)ccnc2cc1OCCCN1CCC2(COC2)C1
• InChI: InChI=1S/C27H28FN3O4/c1-32-24-13-19-21(14-25(24)34-12-2-10-31-11-7-27(15-31)16-33-17-27)30-9-6-22(19)35-23-4-3-20-18(26(23)28)5-8-29-20/h3-6,8-9,13-14,29H,2,7,10-12,15-17H2,1H3
• InChIKey: PTLMLGHQQCKBOZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 68.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane?

The IUPAC name of 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane (CID 123238478) is 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane.

What is the SMILES notation for 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane?

The canonical SMILES for 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane is COc1cc2c(Oc3ccc4[nH]ccc4c3F)ccnc2cc1OCCCN1CCC2(COC2)C1.

What is the InChIKey of 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane?

The InChIKey is PTLMLGHQQCKBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-32-24-13-19-21(14-25(24)34-12-2-10-31-11-7-27(15-31)16-33-17-27)30-9-6-22(19)35-23-4-3-20-18(26(23)28)5-8-29-20/h3-6,8-9,13-14,29H,2,7,10-12,15-17H2,1H3.

What are the key properties of 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane?

7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane has a molecular weight of 477.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.4]octane is sourced from PubChem (CID 123238478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).