4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile

C19H18F3N3O2 — CID 154993566

IUPAC4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(N2CCC3(CC2)CC3)c2cc(C(O)C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16(26)11-1-2-14-12(9-11)15(13(10-23)17(27)24-14)25-7-5-18(3-4-18)6-8-25/h1-2,9,16,26H,3-8H2,(H,24,27)
InChIKeyIAKZZUYAXGQFLG-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.38
Rot. Bonds2

About 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile

4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile (PubChem CID 154993566) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile
PubChem CID154993566
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(N2CCC3(CC2)CC3)c2cc(C(O)C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16(26)11-1-2-14-12(9-11)15(13(10-23)17(27)24-14)25-7-5-18(3-4-18)6-8-25/h1-2,9,16,26H,3-8H2,(H,24,27)
InChIKeyIAKZZUYAXGQFLG-UHFFFAOYSA-N
XLogP3.38
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile (CID 154993566) is 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile is N#Cc1c(N2CCC3(CC2)CC3)c2cc(C(O)C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile?
The InChIKey is IAKZZUYAXGQFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)16(26)11-1-2-14-12(9-11)15(13(10-23)17(27)24-14)25-7-5-18(3-4-18)6-8-25/h1-2,9,16,26H,3-8H2,(H,24,27).
What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile?
4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile has a molecular weight of 377.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 154993566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).