4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid

C21H25F3N2O5 — CID 167756208

IUPAC4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]cc(CN2C[C@@H](O)[C@@H](O)CC23CCCC3)c2ccccc12
InChIInChI=1S/C19H24N2O3.C2HF3O2/c22-16-9-19(7-3-4-8-19)21(12-17(16)23)11-13-10-20-18(24)15-6-2-1-5-14(13)15;3-2(4,5)1(6)7/h1-2,5-6,10,16-17,22-23H,3-4,7-9,11-12H2,(H,20,24);(H,6,7)/t16-,17+;/m0./s1
InChIKeyOVFDAXVGFNMLJY-MCJVGQIASA-N
MW442.43 g/mol
LogP2.40
Rot. Bonds2

About 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid

4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 167756208) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
PubChem CID167756208
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]cc(CN2C[C@@H](O)[C@@H](O)CC23CCCC3)c2ccccc12
InChIInChI=1S/C19H24N2O3.C2HF3O2/c22-16-9-19(7-3-4-8-19)21(12-17(16)23)11-13-10-20-18(24)15-6-2-1-5-14(13)15;3-2(4,5)1(6)7/h1-2,5-6,10,16-17,22-23H,3-4,7-9,11-12H2,(H,20,24);(H,6,7)/t16-,17+;/m0./s1
InChIKeyOVFDAXVGFNMLJY-MCJVGQIASA-N
XLogP2.40
TPSA113.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid (CID 167756208) is 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]cc(CN2C[C@@H](O)[C@@H](O)CC23CCCC3)c2ccccc12.
What is the InChIKey of 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OVFDAXVGFNMLJY-MCJVGQIASA-N. The full InChI is InChI=1S/C19H24N2O3.C2HF3O2/c22-16-9-19(7-3-4-8-19)21(12-17(16)23)11-13-10-20-18(24)15-6-2-1-5-14(13)15;3-2(4,5)1(6)7/h1-2,5-6,10,16-17,22-23H,3-4,7-9,11-12H2,(H,20,24);(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 442.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8R,9S)-8,9-dihydroxy-6-azaspiro[4.5]decan-6-yl]methyl]-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167756208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).