4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile

C20H15ClF2N4O — CID 164916800

IUPAC4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)c(-c2cc(=O)c3c(F)c(N4CCNCC4)c(F)cc3[nH]2)c1
InChIInChI=1S/C20H15ClF2N4O/c21-13-2-1-11(10-24)7-12(13)15-9-17(28)18-16(26-15)8-14(22)20(19(18)23)27-5-3-25-4-6-27/h1-2,7-9,25H,3-6H2,(H,26,28)
InChIKeyZWCHAUZAZSRHCA-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.41
Rot. Bonds2

About 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile

4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile (PubChem CID 164916800) has the molecular formula C20H15ClF2N4O and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile
PubChem CID164916800
Molecular FormulaC20H15ClF2N4O
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)c(-c2cc(=O)c3c(F)c(N4CCNCC4)c(F)cc3[nH]2)c1
InChIInChI=1S/C20H15ClF2N4O/c21-13-2-1-11(10-24)7-12(13)15-9-17(28)18-16(26-15)8-14(22)20(19(18)23)27-5-3-25-4-6-27/h1-2,7-9,25H,3-6H2,(H,26,28)
InChIKeyZWCHAUZAZSRHCA-UHFFFAOYSA-N
XLogP3.41
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile?
The IUPAC name of 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile (CID 164916800) is 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile?
The canonical SMILES for 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile is N#Cc1ccc(Cl)c(-c2cc(=O)c3c(F)c(N4CCNCC4)c(F)cc3[nH]2)c1.
What is the InChIKey of 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile?
The InChIKey is ZWCHAUZAZSRHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O/c21-13-2-1-11(10-24)7-12(13)15-9-17(28)18-16(26-15)8-14(22)20(19(18)23)27-5-3-25-4-6-27/h1-2,7-9,25H,3-6H2,(H,26,28).
What are the key properties of 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile?
4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile has a molecular weight of 400.82 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile is sourced from PubChem (CID 164916800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).