4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile

C21H17ClF2N4O — CID 174234368

IUPAC4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C2CC(=O)c3c(cc(F)c(N4CC5(CNC5)C4)c3F)N2)c1
InChIInChI=1S/C21H17ClF2N4O/c22-13-2-1-11(6-25)3-12(13)15-5-17(29)18-16(27-15)4-14(23)20(19(18)24)28-9-21(10-28)7-26-8-21/h1-4,15,26-27H,5,7-10H2
InChIKeyDJMAKVQLDISLTK-UHFFFAOYSA-N
MW414.84 g/mol
LogP3.64
Rot. Bonds2

About 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile

4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile (PubChem CID 174234368) has the molecular formula C21H17ClF2N4O and a molecular weight of 414.84 g/mol. Its IUPAC name is 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile
PubChem CID174234368
Molecular FormulaC21H17ClF2N4O
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Name4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C2CC(=O)c3c(cc(F)c(N4CC5(CNC5)C4)c3F)N2)c1
InChIInChI=1S/C21H17ClF2N4O/c22-13-2-1-11(6-25)3-12(13)15-5-17(29)18-16(27-15)4-14(23)20(19(18)24)28-9-21(10-28)7-26-8-21/h1-4,15,26-27H,5,7-10H2
InChIKeyDJMAKVQLDISLTK-UHFFFAOYSA-N
XLogP3.64
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile (CID 174234368) is 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile is N#Cc1ccc(Cl)c(C2CC(=O)c3c(cc(F)c(N4CC5(CNC5)C4)c3F)N2)c1.
What is the InChIKey of 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
The InChIKey is DJMAKVQLDISLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O/c22-13-2-1-11(6-25)3-12(13)15-5-17(29)18-16(27-15)4-14(23)20(19(18)24)28-9-21(10-28)7-26-8-21/h1-4,15,26-27H,5,7-10H2.
What are the key properties of 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile has a molecular weight of 414.84 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-5,7-difluoro-4-oxo-2,3-dihydro-1H-quinolin-2-yl]benzonitrile is sourced from PubChem (CID 174234368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).