methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate

C26H26FNO2 — CID 164560629

IUPACmethyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C#Cc4ccccc4F)ccc32)CC12CC2
InChIInChI=1S/C26H26FNO2/c1-30-25(29)22-12-15-28(17-26(22)13-14-26)24-11-9-20-16-18(7-10-21(20)24)6-8-19-4-2-3-5-23(19)27/h2-5,7,10,16,22,24H,9,11-15,17H2,1H3
InChIKeyGYGTZRHUOYQCQK-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.49
Rot. Bonds2

About methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate

methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate (PubChem CID 164560629) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate
PubChem CID164560629
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Namemethyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C#Cc4ccccc4F)ccc32)CC12CC2
InChIInChI=1S/C26H26FNO2/c1-30-25(29)22-12-15-28(17-26(22)13-14-26)24-11-9-20-16-18(7-10-21(20)24)6-8-19-4-2-3-5-23(19)27/h2-5,7,10,16,22,24H,9,11-15,17H2,1H3
InChIKeyGYGTZRHUOYQCQK-UHFFFAOYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate?
The IUPAC name of methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate (CID 164560629) is methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate.
What is the SMILES notation for methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate?
The canonical SMILES for methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate is COC(=O)C1CCN(C2CCc3cc(C#Cc4ccccc4F)ccc32)CC12CC2.
What is the InChIKey of methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate?
The InChIKey is GYGTZRHUOYQCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-30-25(29)22-12-15-28(17-26(22)13-14-26)24-11-9-20-16-18(7-10-21(20)24)6-8-19-4-2-3-5-23(19)27/h2-5,7,10,16,22,24H,9,11-15,17H2,1H3.
What are the key properties of methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate?
methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate is sourced from PubChem (CID 164560629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).