6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one

C32H33FN4O3S — CID 176700271

About 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one

6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one (PubChem CID 176700271) has the molecular formula C32H33FN4O3S and a molecular weight of 572.71 g/mol. Its IUPAC name is 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one.

Molecular Properties

• Compound Name: 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one
• PubChem CID: 176700271
• Molecular Formula: C32H33FN4O3S
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.23
• IUPAC Name: 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one
• SMILES: O=C1N(CCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)CCC12CCC2
• InChI: InChI=1S/C32H33FN4O3S/c33-24-4-5-25(27(19-24)40-16-15-39-14-13-37-12-10-32(31(37)38)8-1-9-32)29-30-26(7-17-41-30)28(35-36-29)22-2-3-23-20-34-11-6-21(23)18-22/h2-5,7,17-19,34H,1,6,8-16,20H2
• InChIKey: DWNQTQVOFFUJPA-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one?

The IUPAC name of 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one (CID 176700271) is 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one.

What is the SMILES notation for 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one?

The canonical SMILES for 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one is O=C1N(CCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)CCC12CCC2.

What is the InChIKey of 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one?

The InChIKey is DWNQTQVOFFUJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3S/c33-24-4-5-25(27(19-24)40-16-15-39-14-13-37-12-10-32(31(37)38)8-1-9-32)29-30-26(7-17-41-30)28(35-36-29)22-2-3-23-20-34-11-6-21(23)18-22/h2-5,7,17-19,34H,1,6,8-16,20H2.

What are the key properties of 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one?

6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one has a molecular weight of 572.71 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-6-azaspiro[3.4]octan-5-one is sourced from PubChem (CID 176700271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).