2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one

C24H26F6N2O3 — CID 167255660

IUPAC2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(O)(Cn2ccc3cc(C(F)(F)F)ccc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C24H26F6N2O3/c25-23(26,27)9-5-19(33)31-12-10-22(35,21(14-31)7-1-2-8-21)15-32-11-6-16-13-17(24(28,29)30)3-4-18(16)20(32)34/h3-4,6,11,13,35H,1-2,5,7-10,12,14-15H2
InChIKeyUFCLMKUQWKOHLN-UHFFFAOYSA-N
MW504.47 g/mol
LogP4.89
Rot. Bonds4

About 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one

2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one (PubChem CID 167255660) has the molecular formula C24H26F6N2O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one
PubChem CID167255660
Molecular FormulaC24H26F6N2O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(O)(Cn2ccc3cc(C(F)(F)F)ccc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C24H26F6N2O3/c25-23(26,27)9-5-19(33)31-12-10-22(35,21(14-31)7-1-2-8-21)15-32-11-6-16-13-17(24(28,29)30)3-4-18(16)20(32)34/h3-4,6,11,13,35H,1-2,5,7-10,12,14-15H2
InChIKeyUFCLMKUQWKOHLN-UHFFFAOYSA-N
XLogP4.89
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one (CID 167255660) is 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one is O=C(CCC(F)(F)F)N1CCC(O)(Cn2ccc3cc(C(F)(F)F)ccc3c2=O)C2(CCCC2)C1.
What is the InChIKey of 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is UFCLMKUQWKOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O3/c25-23(26,27)9-5-19(33)31-12-10-22(35,21(14-31)7-1-2-8-21)15-32-11-6-16-13-17(24(28,29)30)3-4-18(16)20(32)34/h3-4,6,11,13,35H,1-2,5,7-10,12,14-15H2.
What are the key properties of 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one?
2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 504.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 167255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).