6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline

C25H25F2N3O2 — CID 176700872

IUPAC6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOCCOc1ccccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1C(F)(F)CC2
InChIInChI=1S/C25H25F2N3O2/c1-31-12-13-32-21-5-3-2-4-19(21)24-22-20(8-10-25(22,26)27)23(29-30-24)17-6-7-18-15-28-11-9-16(18)14-17/h2-7,14,28H,8-13,15H2,1H3
InChIKeyLNNNMIOOIFWTBQ-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.52
Rot. Bonds6

About 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline

6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 176700872) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID176700872
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOCCOc1ccccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1C(F)(F)CC2
InChIInChI=1S/C25H25F2N3O2/c1-31-12-13-32-21-5-3-2-4-19(21)24-22-20(8-10-25(22,26)27)23(29-30-24)17-6-7-18-15-28-11-9-16(18)14-17/h2-7,14,28H,8-13,15H2,1H3
InChIKeyLNNNMIOOIFWTBQ-UHFFFAOYSA-N
XLogP4.52
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline (CID 176700872) is 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline is COCCOc1ccccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1C(F)(F)CC2.
What is the InChIKey of 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LNNNMIOOIFWTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-31-12-13-32-21-5-3-2-4-19(21)24-22-20(8-10-25(22,26)27)23(29-30-24)17-6-7-18-15-28-11-9-16(18)14-17/h2-7,14,28H,8-13,15H2,1H3.
What are the key properties of 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 437.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5,5-difluoro-4-[2-(2-methoxyethoxy)phenyl]-6,7-dihydrocyclopenta[d]pyridazin-1-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 176700872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).